{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pickle\n",
    "import pandas as pd\n",
    "import numpy as np\n",
    "from tqdm import tqdm\n",
    "\n",
    "import dgl\n",
    "import torch\n",
    "from torch.nn import NLLLoss\n",
    "from torch.utils.data import DataLoader\n",
    "from Bio.PDB import *\n",
    "from sklearn.metrics import f1_score, precision_score, recall_score, matthews_corrcoef\n",
    "\n",
    "from graphein.construct_graphs import ProteinGraph"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Data pre-processing\n",
    "Here, we load the dataset provided in DeepPPISP. We first load the node labels:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 56,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Get DeepPPISP Data\n",
    "with open('all_dset_list.pkl', 'rb') as f:\n",
    "    index = pickle.load(f)\n",
    "\n",
    "with open('dset186_label.pkl', 'rb') as f:\n",
    "    dset186_labels = pickle.load(f)\n",
    "\n",
    "with open('dset164_label.pkl', 'rb') as f:\n",
    "    dset164_labels = pickle.load(f)\n",
    "\n",
    "with open('dset72_label.pkl', 'rb') as f:\n",
    "    dset72_labels = pickle.load(f)\n",
    "\n",
    "labels = dset186_labels + dset164_labels + dset72_labels"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Get PSSMs\n",
    "with open('dset186_pssm_data.pkl', 'rb') as f:\n",
    "    dset_186_pssms = pickle.load(f)\n",
    "\n",
    "with open('dset164_pssm_data.pkl', 'rb') as f:\n",
    "    dset_164_pssms = pickle.load(f)\n",
    "\n",
    "with open('dset72_pssm_data.pkl', 'rb') as f:\n",
    "    dset_72_pssms = pickle.load(f)\n",
    "\n",
    "pssms = dset_186_pssms + dset_164_pssms + dset_72_pssms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>index</th>\n",
       "      <th>pos_index</th>\n",
       "      <th>example_index</th>\n",
       "      <th>res_position</th>\n",
       "      <th>dataset</th>\n",
       "      <th>pdb</th>\n",
       "      <th>length</th>\n",
       "      <th>pdb_code</th>\n",
       "      <th>chains</th>\n",
       "      <th>train</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>dset186</td>\n",
       "      <td>1acb_I</td>\n",
       "      <td>63</td>\n",
       "      <td>1acb</td>\n",
       "      <td>I</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>63</td>\n",
       "      <td>63</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>dset186</td>\n",
       "      <td>1ay7_A</td>\n",
       "      <td>96</td>\n",
       "      <td>1ay7</td>\n",
       "      <td>A</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>159</td>\n",
       "      <td>159</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>dset186</td>\n",
       "      <td>1ay7_B</td>\n",
       "      <td>89</td>\n",
       "      <td>1ay7</td>\n",
       "      <td>B</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>248</td>\n",
       "      <td>248</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>dset186</td>\n",
       "      <td>1c1y_B</td>\n",
       "      <td>77</td>\n",
       "      <td>1c1y</td>\n",
       "      <td>B</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>325</td>\n",
       "      <td>325</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>dset186</td>\n",
       "      <td>1e96_B</td>\n",
       "      <td>185</td>\n",
       "      <td>1e96</td>\n",
       "      <td>B</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>413</th>\n",
       "      <td>83931</td>\n",
       "      <td>83931</td>\n",
       "      <td>417</td>\n",
       "      <td>0</td>\n",
       "      <td>dset72</td>\n",
       "      <td>2mta_HL</td>\n",
       "      <td>497</td>\n",
       "      <td>2mta</td>\n",
       "      <td>HL</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>414</th>\n",
       "      <td>84428</td>\n",
       "      <td>84428</td>\n",
       "      <td>418</td>\n",
       "      <td>0</td>\n",
       "      <td>dset72</td>\n",
       "      <td>2o8v_A</td>\n",
       "      <td>229</td>\n",
       "      <td>2o8v</td>\n",
       "      <td>A</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>415</th>\n",
       "      <td>84657</td>\n",
       "      <td>84657</td>\n",
       "      <td>419</td>\n",
       "      <td>0</td>\n",
       "      <td>dset72</td>\n",
       "      <td>2o8v_B</td>\n",
       "      <td>108</td>\n",
       "      <td>2o8v</td>\n",
       "      <td>B</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>416</th>\n",
       "      <td>84765</td>\n",
       "      <td>84765</td>\n",
       "      <td>420</td>\n",
       "      <td>0</td>\n",
       "      <td>dset72</td>\n",
       "      <td>7cei_A</td>\n",
       "      <td>87</td>\n",
       "      <td>7cei</td>\n",
       "      <td>A</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>417</th>\n",
       "      <td>84852</td>\n",
       "      <td>84852</td>\n",
       "      <td>421</td>\n",
       "      <td>0</td>\n",
       "      <td>dset72</td>\n",
       "      <td>7cei_B</td>\n",
       "      <td>127</td>\n",
       "      <td>7cei</td>\n",
       "      <td>B</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>418 rows × 10 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     index  pos_index  example_index  res_position  dataset      pdb length  \\\n",
       "0        0          0              0             0  dset186   1acb_I     63   \n",
       "1       63         63              1             0  dset186   1ay7_A     96   \n",
       "2      159        159              2             0  dset186   1ay7_B     89   \n",
       "3      248        248              3             0  dset186   1c1y_B     77   \n",
       "4      325        325              4             0  dset186   1e96_B    185   \n",
       "..     ...        ...            ...           ...      ...      ...    ...   \n",
       "413  83931      83931            417             0   dset72  2mta_HL    497   \n",
       "414  84428      84428            418             0   dset72   2o8v_A    229   \n",
       "415  84657      84657            419             0   dset72   2o8v_B    108   \n",
       "416  84765      84765            420             0   dset72   7cei_A     87   \n",
       "417  84852      84852            421             0   dset72   7cei_B    127   \n",
       "\n",
       "    pdb_code chains  train  \n",
       "0       1acb      I    1.0  \n",
       "1       1ay7      A    1.0  \n",
       "2       1ay7      B    1.0  \n",
       "3       1c1y      B    1.0  \n",
       "4       1e96      B    1.0  \n",
       "..       ...    ...    ...  \n",
       "413     2mta     HL    1.0  \n",
       "414     2o8v      A    1.0  \n",
       "415     2o8v      B    1.0  \n",
       "416     7cei      A    0.0  \n",
       "417     7cei      B    1.0  \n",
       "\n",
       "[418 rows x 10 columns]"
      ]
     },
     "execution_count": 58,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# write labels\n",
    "#pickle.dump(labels, open('ppisp_node_labels.p', 'wb'))\n",
    "\n",
    "df = pd.DataFrame(index)\n",
    "df.columns = ['pos_index', 'example_index', 'res_position', 'dataset', 'pdb', 'length']\n",
    "\n",
    "df = df.loc[df['res_position'] == 0]\n",
    "\n",
    "# Get PDB accession and chains\n",
    "df[['pdb_code', 'chains']] = df.pdb.str.split(\"_\", expand=True)\n",
    "df['pdb_code'] = df['pdb_code'].str.lower()\n",
    " \n",
    "    \n",
    "# These columns don't follow the format\n",
    "df.loc[df['dataset'] == 'dset164', 'pdb_code'] = df.copy().loc[df['dataset'] == 'dset164']['pdb'].str.slice(stop=4)\n",
    "df.loc[df['dataset'] == 'dset164', 'chains'] = df.copy().loc[df['dataset'] == 'dset164']['pdb'].str.slice(-1)\n",
    "df['chains'] = df['chains'].fillna('all')\n",
    "# Remove Obsolete structures\n",
    "obsolete = ['3NW0', '3VDO']\n",
    "replacements = ['', '4NQW']\n",
    "df = df.loc[~df['pdb_code'].isin(obsolete)]\n",
    "\n",
    "# Assign training/test status\n",
    "with open('training_list.pkl', 'rb') as f:\n",
    "    train = pickle.load(f)\n",
    "\n",
    "with open('testing_list.pkl', 'rb') as f:\n",
    "    test = pickle.load(f)\n",
    "\n",
    "df.loc[df['pos_index'].isin(train), 'train'] = 1\n",
    "df.loc[df['pos_index'].isin(test), 'train'] = 0\n",
    "df.reset_index(inplace=True)\n",
    "#Write Dataframe\n",
    "#df.to_csv('deepppisp_clean.csv')\n",
    "df['pdb_code'] = df['pdb_code'].str.lower()\n",
    "df"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Build Graphs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 59,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Initialise Protein Graph Class\n",
    "pg = ProteinGraph(granularity='CA',\n",
    "                  insertions=False,\n",
    "                  keep_hets=False,\n",
    "                  node_featuriser='meiler',\n",
    "                  get_contacts_path='/home/arj39/Documents/github/getcontacts',\n",
    "                  pdb_dir='ppisp_pdbs/',\n",
    "                  contacts_dir='ppisp_contacts/',\n",
    "                  exclude_waters=True,\n",
    "                  covalent_bonds=False,\n",
    "                  include_ss=True,\n",
    "                  include_ligand=False,\n",
    "                  edge_distance_cutoff=None)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 60,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  0%|          | 2/422 [00:00<00:34, 12.09it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 304 total nodes\n",
      "Contact file found: ['ppisp_contacts/1acb_contacts.tsv']\n",
      "Calculated 138 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=63, num_edges=138,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 185 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ay7_contacts.tsv']\n",
      "Calculated 211 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=96, num_edges=211,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 185 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ay7_contacts.tsv']\n",
      "Calculated 234 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  1%|          | 4/422 [00:00<00:34, 12.12it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=89, num_edges=234,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 244 total nodes\n",
      "Contact file found: ['ppisp_contacts/1c1y_contacts.tsv']\n",
      "Calculated 169 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=77, num_edges=169,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 363 total nodes\n",
      "Contact file found: ['ppisp_contacts/1e96_contacts.tsv']\n",
      "Calculated 594 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=185, num_edges=594,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  2%|▏         | 7/422 [00:00<00:40, 10.21it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 300 total nodes\n",
      "Contact file found: ['ppisp_contacts/1euv_contacts.tsv']\n",
      "Calculated 627 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=221, num_edges=627,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 300 total nodes\n",
      "Contact file found: ['ppisp_contacts/1euv_contacts.tsv']\n",
      "Calculated 165 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=79, num_edges=165,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  2%|▏         | 9/422 [00:00<00:45,  9.14it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 530 total nodes\n",
      "Contact file found: ['ppisp_contacts/1f60_contacts.tsv']\n",
      "Calculated 1096 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=440, num_edges=1096,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 530 total nodes\n",
      "Contact file found: ['ppisp_contacts/1f60_contacts.tsv']\n",
      "Calculated 202 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=90, num_edges=202,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  3%|▎         | 11/422 [00:01<00:44,  9.22it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 488 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ggp_contacts.tsv']\n",
      "Calculated 549 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=234, num_edges=549,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 488 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ggp_contacts.tsv']\n",
      "Calculated 513 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=254, num_edges=513,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  3%|▎         | 13/422 [00:01<00:42,  9.59it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 362 total nodes\n",
      "Contact file found: ['ppisp_contacts/1gl4_contacts.tsv']\n",
      "Calculated 582 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=273, num_edges=582,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 362 total nodes\n",
      "Contact file found: ['ppisp_contacts/1gl4_contacts.tsv']\n",
      "Calculated 166 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=89, num_edges=166,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 394 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  4%|▎         | 15/422 [00:01<00:42,  9.53it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/1h32_contacts.tsv']\n",
      "Calculated 757 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=260, num_edges=751,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 394 total nodes\n",
      "Contact file found: ['ppisp_contacts/1h32_contacts.tsv']\n",
      "Calculated 291 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=134, num_edges=291,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  14\n",
      "134\n",
      "135\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  4%|▍         | 17/422 [00:01<00:44,  9.16it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 489 total nodes\n",
      "Contact file found: ['ppisp_contacts/1hx1_contacts.tsv']\n",
      "Calculated 1019 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=377, num_edges=1019,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 489 total nodes\n",
      "Contact file found: ['ppisp_contacts/1hx1_contacts.tsv']\n",
      "Calculated 348 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=112, num_edges=348,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  5%|▍         | 19/422 [00:01<00:46,  8.75it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 463 total nodes\n",
      "Contact file found: ['ppisp_contacts/1itb_contacts.tsv']\n",
      "Calculated 607 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=153, num_edges=607,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 463 total nodes\n",
      "Contact file found: ['ppisp_contacts/1itb_contacts.tsv']\n",
      "Calculated 1253 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=310, num_edges=1253,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  5%|▍         | 21/422 [00:02<00:47,  8.36it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 575 total nodes\n",
      "Contact file found: ['ppisp_contacts/1jiw_contacts.tsv']\n",
      "Calculated 219 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=105, num_edges=219,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 575 total nodes\n",
      "Contact file found: ['ppisp_contacts/1jiw_contacts.tsv']\n",
      "Calculated 1226 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=470, num_edges=1226,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  5%|▌         | 23/422 [00:02<00:44,  8.99it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 121 total nodes\n",
      "Contact file found: ['ppisp_contacts/1jmt_contacts.tsv']\n",
      "Calculated 248 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=98, num_edges=248,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 535 total nodes\n",
      "Contact file found: ['ppisp_contacts/1jtd_contacts.tsv']\n",
      "Calculated 674 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=273, num_edges=674,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 446 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  6%|▌         | 25/422 [00:02<00:42,  9.28it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/1ka9_contacts.tsv']\n",
      "Calculated 661 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=251, num_edges=661,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 446 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ka9_contacts.tsv']\n",
      "Calculated 511 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=195, num_edges=511,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 305 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  6%|▋         | 27/422 [00:02<00:40,  9.74it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/1ksh_contacts.tsv']\n",
      "Calculated 467 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=164, num_edges=461,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 305 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ksh_contacts.tsv']\n",
      "Calculated 350 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=141, num_edges=346,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 227 total nodes\n",
      "Contact file found: ['ppisp_contacts/1mg9_contacts.tsv']\n",
      "Calculated 212 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  7%|▋         | 29/422 [00:02<00:37, 10.50it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=84, num_edges=212,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 227 total nodes\n",
      "Contact file found: ['ppisp_contacts/1mg9_contacts.tsv']\n",
      "Calculated 394 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=143, num_edges=394,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 338 total nodes\n",
      "Contact file found: ['ppisp_contacts/1nrj_contacts.tsv']\n",
      "Calculated 335 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=147, num_edges=335,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  7%|▋         | 31/422 [00:03<00:37, 10.51it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 338 total nodes\n",
      "Contact file found: ['ppisp_contacts/1nrj_contacts.tsv']\n",
      "Calculated 479 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=191, num_edges=479,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 180 total nodes\n",
      "Contact file found: ['ppisp_contacts/1pq1_contacts.tsv']\n",
      "Calculated 438 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=147, num_edges=438,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 347 total nodes\n",
      "Contact file found: ['ppisp_contacts/1r8s_contacts.tsv']\n",
      "Calculated 411 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  8%|▊         | 33/422 [00:03<00:35, 10.83it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=160, num_edges=411,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 347 total nodes\n",
      "Contact file found: ['ppisp_contacts/1r8s_contacts.tsv']\n",
      "Calculated 578 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=187, num_edges=578,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 553 total nodes\n",
      "Contact file found: ['ppisp_contacts/1svd_contacts.tsv']\n",
      "Calculated 1343 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  8%|▊         | 35/422 [00:03<00:37, 10.19it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=445, num_edges=1343,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 553 total nodes\n",
      "Contact file found: ['ppisp_contacts/1svd_contacts.tsv']\n",
      "Calculated 249 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=108, num_edges=249,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 846 total nodes\n",
      "Contact file found: ['ppisp_contacts/1t6b_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  9%|▉         | 37/422 [00:03<00:42,  9.03it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 0 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=676, num_edges=0,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 846 total nodes\n",
      "Contact file found: ['ppisp_contacts/1t6b_contacts.tsv']\n",
      "Calculated 474 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  9%|▉         | 39/422 [00:04<00:48,  7.94it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=170, num_edges=474,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 575 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ta3_contacts.tsv']\n",
      "Calculated 807 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=274, num_edges=807,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 575 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ta3_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "  9%|▉         | 40/422 [00:04<00:48,  7.86it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 962 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=301, num_edges=962,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 397 total nodes\n",
      "Contact file found: ['ppisp_contacts/1tdq_contacts.tsv']\n",
      "Calculated 484 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=271, num_edges=484,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 397 total nodes\n",
      "Contact file found: ['ppisp_contacts/1tdq_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 10%|▉         | 42/422 [00:04<00:49,  7.63it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 337 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=126, num_edges=337,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 464 total nodes\n",
      "Contact file found: ['ppisp_contacts/1te1_contacts.tsv']\n",
      "Calculated 425 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 11%|█         | 45/422 [00:04<00:42,  8.92it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=190, num_edges=425,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 283 total nodes\n",
      "Contact file found: ['ppisp_contacts/1tnr_contacts.tsv']\n",
      "Calculated 272 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=144, num_edges=272,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 283 total nodes\n",
      "Contact file found: ['ppisp_contacts/1tnr_contacts.tsv']\n",
      "Calculated 250 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=139, num_edges=250,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 204 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 11%|█         | 47/422 [00:04<00:38,  9.85it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/1u0s_contacts.tsv']\n",
      "Calculated 196 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=86, num_edges=196,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 204 total nodes\n",
      "Contact file found: ['ppisp_contacts/1u0s_contacts.tsv']\n",
      "Calculated 323 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=118, num_edges=323,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 194 total nodes\n",
      "Contact file found: ['ppisp_contacts/1v74_contacts.tsv']\n",
      "Calculated 277 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=107, num_edges=277,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 12%|█▏        | 49/422 [00:05<00:35, 10.63it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 194 total nodes\n",
      "Contact file found: ['ppisp_contacts/1v74_contacts.tsv']\n",
      "Calculated 258 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=87, num_edges=258,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 211 total nodes\n",
      "Contact file found: ['ppisp_contacts/1wkw_contacts.tsv']\n",
      "Calculated 475 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=191, num_edges=475,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 625 total nodes\n",
      "Contact file found: ['ppisp_contacts/1wpx_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 12%|█▏        | 51/422 [00:05<00:36, 10.21it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 1211 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=421, num_edges=1211,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 625 total nodes\n",
      "Contact file found: ['ppisp_contacts/1wpx_contacts.tsv']\n",
      "Calculated 464 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=204, num_edges=464,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 13%|█▎        | 54/422 [00:05<00:39,  9.43it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 468 total nodes\n",
      "Contact file found: ['ppisp_contacts/1xg2_contacts.tsv']\n",
      "Calculated 875 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=317, num_edges=875,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 468 total nodes\n",
      "Contact file found: ['ppisp_contacts/1xg2_contacts.tsv']\n",
      "Calculated 489 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=151, num_edges=489,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 13%|█▎        | 56/422 [00:05<00:35, 10.21it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 220 total nodes\n",
      "Contact file found: ['ppisp_contacts/1z0j_contacts.tsv']\n",
      "Calculated 467 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=169, num_edges=467,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 220 total nodes\n",
      "Contact file found: ['ppisp_contacts/1z0j_contacts.tsv']\n",
      "Calculated 139 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=51, num_edges=139,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 186 total nodes\n",
      "Contact file found: ['ppisp_contacts/1z3e_contacts.tsv']\n",
      "Calculated 293 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 14%|█▎        | 58/422 [00:05<00:33, 10.96it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=119, num_edges=293,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 186 total nodes\n",
      "Contact file found: ['ppisp_contacts/1z3e_contacts.tsv']\n",
      "Calculated 176 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=67, num_edges=176,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 254 total nodes\n",
      "Contact file found: ['ppisp_contacts/1z5y_contacts.tsv']\n",
      "Calculated 247 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=118, num_edges=247,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 254 total nodes\n",
      "Contact file found: ['ppisp_contacts/1z5y_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 14%|█▍        | 60/422 [00:06<00:32, 11.19it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 366 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=136, num_edges=366,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 290 total nodes\n",
      "Contact file found: ['ppisp_contacts/1zbd_contacts.tsv']\n",
      "Calculated 458 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=171, num_edges=431,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 290 total nodes\n",
      "Contact file found: ['ppisp_contacts/1zbd_contacts.tsv']\n",
      "Calculated 274 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 15%|█▌        | 64/422 [00:06<00:32, 11.17it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=119, num_edges=255,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 317 total nodes\n",
      "Contact file found: ['ppisp_contacts/1zbx_contacts.tsv']\n",
      "Calculated 444 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=197, num_edges=444,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 317 total nodes\n",
      "Contact file found: ['ppisp_contacts/1zbx_contacts.tsv']\n",
      "Calculated 265 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=120, num_edges=265,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 16%|█▌        | 66/422 [00:06<00:32, 10.82it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 377 total nodes\n",
      "Contact file found: ['ppisp_contacts/2a9k_contacts.tsv']\n",
      "Calculated 485 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=170, num_edges=485,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 377 total nodes\n",
      "Contact file found: ['ppisp_contacts/2a9k_contacts.tsv']\n",
      "Calculated 565 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=207, num_edges=565,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 356 total nodes\n",
      "Contact file found: ['ppisp_contacts/2apo_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 16%|█▌        | 68/422 [00:06<00:33, 10.71it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 800 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=304, num_edges=800,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 356 total nodes\n",
      "Contact file found: ['ppisp_contacts/2apo_contacts.tsv']\n",
      "Calculated 97 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=52, num_edges=88,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 548 total nodes\n",
      "Contact file found: ['ppisp_contacts/2b42_contacts.tsv']\n",
      "Calculated 803 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 17%|█▋        | 70/422 [00:07<00:33, 10.40it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=364, num_edges=803,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 322 total nodes\n",
      "Contact file found: ['ppisp_contacts/2b59_contacts.tsv']\n",
      "Calculated 359 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=166, num_edges=359,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 322 total nodes\n",
      "Contact file found: ['ppisp_contacts/2b59_contacts.tsv']\n",
      "Calculated 377 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=156, num_edges=377,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 17%|█▋        | 72/422 [00:07<00:33, 10.35it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 414 total nodes\n",
      "Contact file found: ['ppisp_contacts/2c0l_contacts.tsv']\n",
      "Calculated 984 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=292, num_edges=984,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 414 total nodes\n",
      "Contact file found: ['ppisp_contacts/2c0l_contacts.tsv']\n",
      "Calculated 307 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=122, num_edges=307,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 111 total nodes\n",
      "Contact file found: ['ppisp_contacts/2c5k_contacts.tsv']\n",
      "Calculated 282 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 18%|█▊        | 74/422 [00:07<00:32, 10.79it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=89, num_edges=282,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 454 total nodes\n",
      "Contact file found: ['ppisp_contacts/2c9x_contacts.tsv']\n",
      "Calculated 908 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=373, num_edges=908,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 454 total nodes\n",
      "Contact file found: ['ppisp_contacts/2c9x_contacts.tsv']\n",
      "Calculated 183 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 18%|█▊        | 78/422 [00:07<00:32, 10.44it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=81, num_edges=183,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 337 total nodes\n",
      "Contact file found: ['ppisp_contacts/2cg5_contacts.tsv']\n",
      "Calculated 728 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=266, num_edges=728,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 337 total nodes\n",
      "Contact file found: ['ppisp_contacts/2cg5_contacts.tsv']\n",
      "Calculated 190 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=71, num_edges=190,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 19%|█▉        | 80/422 [00:08<00:33, 10.32it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 368 total nodes\n",
      "Contact file found: ['ppisp_contacts/2d5r_contacts.tsv']\n",
      "Calculated 751 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=252, num_edges=751,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 368 total nodes\n",
      "Contact file found: ['ppisp_contacts/2d5r_contacts.tsv']\n",
      "Calculated 326 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=116, num_edges=326,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 19%|█▉        | 82/422 [00:08<00:35,  9.68it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 540 total nodes\n",
      "Contact file found: ['ppisp_contacts/2d74_contacts.tsv']\n",
      "Calculated 941 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=403, num_edges=941,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 540 total nodes\n",
      "Contact file found: ['ppisp_contacts/2d74_contacts.tsv']\n",
      "Calculated 314 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=137, num_edges=314,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 20%|█▉        | 84/422 [00:08<00:33, 10.23it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 189 total nodes\n",
      "Contact file found: ['ppisp_contacts/2doh_contacts.tsv']\n",
      "Calculated 0 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=165, num_edges=0,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 302 total nodes\n",
      "Contact file found: ['ppisp_contacts/2dvw_contacts.tsv']\n",
      "Calculated 706 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=229, num_edges=706,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 302 total nodes\n",
      "Contact file found: ['ppisp_contacts/2dvw_contacts.tsv']\n",
      "Calculated 213 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 20%|██        | 86/422 [00:08<00:32, 10.46it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=73, num_edges=213,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 308 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ehb_contacts.tsv']\n",
      "Calculated 528 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=182, num_edges=528,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 308 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ehb_contacts.tsv']\n",
      "Calculated 279 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=126, num_edges=279,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 21%|██        | 88/422 [00:08<00:33, 10.00it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 270 total nodes\n",
      "Contact file found: ['ppisp_contacts/2f91_contacts.tsv']\n",
      "Calculated 1029 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=237, num_edges=1029,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 184 total nodes\n",
      "Contact file found: ['ppisp_contacts/2fcw_contacts.tsv']\n",
      "Calculated 337 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=106, num_edges=337,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 184 total nodes\n",
      "Contact file found: ['ppisp_contacts/2fcw_contacts.tsv']\n",
      "Calculated 164 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 22%|██▏       | 92/422 [00:09<00:29, 11.01it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=78, num_edges=164,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 199 total nodes\n",
      "Contact file found: ['ppisp_contacts/2fhz_contacts.tsv']\n",
      "Calculated 286 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=106, num_edges=286,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 199 total nodes\n",
      "Contact file found: ['ppisp_contacts/2fhz_contacts.tsv']\n",
      "Calculated 224 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=93, num_edges=224,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 697 total nodes\n",
      "Contact file found: ['ppisp_contacts/2fp4_contacts.tsv']\n",
      "Calculated 913 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=304, num_edges=904,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 697 total nodes\n",
      "Contact file found: ['ppisp_contacts/2fp4_contacts.tsv']\n",
      "Calculated 1104 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 23%|██▎       | 95/422 [00:09<00:34,  9.43it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=393, num_edges=1104,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 430 total nodes\n",
      "Contact file found: ['ppisp_contacts/2g2u_contacts.tsv']\n",
      "Calculated 792 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=265, num_edges=792,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 430 total nodes\n",
      "Contact file found: ['ppisp_contacts/2g2u_contacts.tsv']\n",
      "Calculated 427 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 23%|██▎       | 97/422 [00:09<00:35,  9.06it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=165, num_edges=427,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 500 total nodes\n",
      "Contact file found: ['ppisp_contacts/2g77_contacts.tsv']\n",
      "Calculated 1076 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=331, num_edges=1076,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 500 total nodes\n",
      "Contact file found: ['ppisp_contacts/2g77_contacts.tsv']\n",
      "Calculated 469 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 24%|██▎       | 100/422 [00:10<00:32,  9.86it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=169, num_edges=440,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 197 total nodes\n",
      "Contact file found: ['ppisp_contacts/2h0d_contacts.tsv']\n",
      "Calculated 247 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=97, num_edges=247,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 197 total nodes\n",
      "Contact file found: ['ppisp_contacts/2h0d_contacts.tsv']\n",
      "Calculated 196 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=100, num_edges=196,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 690 total nodes\n",
      "Contact file found: ['ppisp_contacts/2h9a_contacts.tsv']\n",
      "Calculated 1099 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=383, num_edges=1099,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 690 total nodes\n",
      "Contact file found: ['ppisp_contacts/2h9a_contacts.tsv']\n",
      "Calculated 957 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 24%|██▍       | 103/422 [00:10<00:35,  8.88it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=307, num_edges=957,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 428 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ihb_contacts.tsv']\n",
      "Calculated 322 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=111, num_edges=322,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 315 total nodes\n",
      "Contact file found: ['ppisp_contacts/2j3r_contacts.tsv']\n",
      "Calculated 391 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=158, num_edges=391,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 25%|██▌       | 107/422 [00:10<00:30, 10.45it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 315 total nodes\n",
      "Contact file found: ['ppisp_contacts/2j3r_contacts.tsv']\n",
      "Calculated 392 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=157, num_edges=392,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 174 total nodes\n",
      "Contact file found: ['ppisp_contacts/2o2v_contacts.tsv']\n",
      "Calculated 218 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=92, num_edges=218,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 174 total nodes\n",
      "Contact file found: ['ppisp_contacts/2o2v_contacts.tsv']\n",
      "Calculated 192 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=82, num_edges=192,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 26%|██▌       | 109/422 [00:11<00:30, 10.36it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 376 total nodes\n",
      "Contact file found: ['ppisp_contacts/2o3b_contacts.tsv']\n",
      "Calculated 618 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=241, num_edges=618,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 376 total nodes\n",
      "Contact file found: ['ppisp_contacts/2o3b_contacts.tsv']\n",
      "Calculated 302 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=135, num_edges=302,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 26%|██▋       | 111/422 [00:11<00:32,  9.43it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 569 total nodes\n",
      "Contact file found: ['ppisp_contacts/2omz_contacts.tsv']\n",
      "Calculated 1195 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=465, num_edges=1195,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  109\n",
      "465\n",
      "466\n",
      "Detected 569 total nodes\n",
      "Contact file found: ['ppisp_contacts/2omz_contacts.tsv']\n",
      "Calculated 205 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=104, num_edges=205,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  110\n",
      "104\n",
      "105\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 27%|██▋       | 112/422 [00:11<00:32,  9.42it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 410 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ot3_contacts.tsv']\n",
      "Calculated 783 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=253, num_edges=783,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 264 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ozn_contacts.tsv']\n",
      "Calculated 258 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=133, num_edges=258,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 264 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ozn_contacts.tsv']\n",
      "Calculated 383 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 27%|██▋       | 116/422 [00:11<00:28, 10.76it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=131, num_edges=383,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 219 total nodes\n",
      "Contact file found: ['ppisp_contacts/2p7v_contacts.tsv']\n",
      "Calculated 444 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=151, num_edges=444,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 219 total nodes\n",
      "Contact file found: ['ppisp_contacts/2p7v_contacts.tsv']\n",
      "Calculated 167 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=68, num_edges=167,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 286 total nodes\n",
      "Contact file found: ['ppisp_contacts/2qc1_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 28%|██▊       | 118/422 [00:11<00:27, 10.94it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 132 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=74, num_edges=132,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 286 total nodes\n",
      "Contact file found: ['ppisp_contacts/2qc1_contacts.tsv']\n",
      "Calculated 459 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=212, num_edges=459,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 211 total nodes\n",
      "Contact file found: ['ppisp_contacts/2qkl_contacts.tsv']\n",
      "Calculated 294 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 28%|██▊       | 120/422 [00:12<00:26, 11.38it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=121, num_edges=294,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 211 total nodes\n",
      "Contact file found: ['ppisp_contacts/2qkl_contacts.tsv']\n",
      "Calculated 253 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=90, num_edges=253,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 381 total nodes\n",
      "Contact file found: ['ppisp_contacts/2qxv_contacts.tsv']\n",
      "Calculated 931 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=352, num_edges=931,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 29%|██▉       | 122/422 [00:12<00:27, 10.96it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 299 total nodes\n",
      "Contact file found: ['ppisp_contacts/2r25_contacts.tsv']\n",
      "Calculated 502 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=166, num_edges=502,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 299 total nodes\n",
      "Contact file found: ['ppisp_contacts/2r25_contacts.tsv']\n",
      "Calculated 362 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=133, num_edges=362,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 487 total nodes\n",
      "Contact file found: ['ppisp_contacts/2rd7_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 29%|██▉       | 124/422 [00:12<00:28, 10.58it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 871 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=328, num_edges=871,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 487 total nodes\n",
      "Contact file found: ['ppisp_contacts/2rd7_contacts.tsv']\n",
      "Calculated 330 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 30%|██▉       | 126/422 [00:12<00:31,  9.26it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=159, num_edges=330,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 254 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v1y_contacts.tsv']\n",
      "Calculated 196 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=88, num_edges=189,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 254 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v1y_contacts.tsv']\n",
      "Calculated 522 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=166, num_edges=495,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 31%|███       | 130/422 [00:13<00:27, 10.81it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 438 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v4z_contacts.tsv']\n",
      "Calculated 333 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=122, num_edges=333,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 119 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v6x_contacts.tsv']\n",
      "Calculated 248 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=80, num_edges=240,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 119 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v6x_contacts.tsv']\n",
      "Calculated 57 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=39, num_edges=53,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 31%|███▏      | 132/422 [00:13<00:25, 11.20it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 230 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v8s_contacts.tsv']\n",
      "Calculated 419 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=137, num_edges=419,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 230 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v8s_contacts.tsv']\n",
      "Calculated 280 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=93, num_edges=280,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 317 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v9t_contacts.tsv']\n",
      "Calculated 234 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 32%|███▏      | 134/422 [00:13<00:25, 11.11it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=107, num_edges=234,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 317 total nodes\n",
      "Contact file found: ['ppisp_contacts/2v9t_contacts.tsv']\n",
      "Calculated 535 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=210, num_edges=535,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 179 total nodes\n",
      "Contact file found: ['ppisp_contacts/2voh_contacts.tsv']\n",
      "Calculated 474 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=155, num_edges=474,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 32%|███▏      | 136/422 [00:13<00:25, 11.03it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 433 total nodes\n",
      "Contact file found: ['ppisp_contacts/2z0e_contacts.tsv']\n",
      "Calculated 869 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=315, num_edges=869,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 433 total nodes\n",
      "Contact file found: ['ppisp_contacts/2z0e_contacts.tsv']\n",
      "Calculated 278 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=118, num_edges=278,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 33%|███▎      | 138/422 [00:13<00:27, 10.51it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 434 total nodes\n",
      "Contact file found: ['ppisp_contacts/3beg_contacts.tsv']\n",
      "Calculated 878 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=348, num_edges=875,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 434 total nodes\n",
      "Contact file found: ['ppisp_contacts/3beg_contacts.tsv']\n",
      "Calculated 160 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=86, num_edges=160,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 33%|███▎      | 140/422 [00:13<00:27, 10.11it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 475 total nodes\n",
      "Contact file found: ['ppisp_contacts/3bh7_contacts.tsv']\n",
      "Calculated 833 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=314, num_edges=833,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 298 total nodes\n",
      "Contact file found: ['ppisp_contacts/3bp6_contacts.tsv']\n",
      "Calculated 241 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=112, num_edges=241,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 298 total nodes\n",
      "Contact file found: ['ppisp_contacts/3bp6_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 34%|███▍      | 144/422 [00:14<00:24, 11.25it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 393 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=186, num_edges=393,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 157 total nodes\n",
      "Contact file found: ['ppisp_contacts/3bs5_contacts.tsv']\n",
      "Calculated 246 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=83, num_edges=228,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 157 total nodes\n",
      "Contact file found: ['ppisp_contacts/3bs5_contacts.tsv']\n",
      "Calculated 216 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=74, num_edges=209,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 35%|███▍      | 146/422 [00:14<00:24, 11.43it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 129 total nodes\n",
      "Contact file found: ['ppisp_contacts/3c5t_contacts.tsv']\n",
      "Calculated 229 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=104, num_edges=229,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 367 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cbj_contacts.tsv']\n",
      "Calculated 687 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=258, num_edges=687,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 367 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cbj_contacts.tsv']\n",
      "Calculated 247 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=109, num_edges=247,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 935 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cf4_contacts.tsv']\n",
      "Calculated 2356 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 35%|███▌      | 149/422 [00:14<00:35,  7.78it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=766, num_edges=2356,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 935 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cf4_contacts.tsv']\n",
      "Calculated 439 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=169, num_edges=439,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 36%|███▌      | 150/422 [00:15<00:32,  8.28it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 377 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cki_contacts.tsv']\n",
      "Calculated 694 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=256, num_edges=694,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 377 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cki_contacts.tsv']\n",
      "Calculated 257 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=121, num_edges=257,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 36%|███▌      | 152/422 [00:15<00:32,  8.43it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 602 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cpj_contacts.tsv']\n",
      "Calculated 399 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=164, num_edges=399,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 602 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cpj_contacts.tsv']\n",
      "Calculated 1225 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 37%|███▋      | 155/422 [00:15<00:30,  8.65it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=438, num_edges=1225,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 433 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cqc_contacts.tsv']\n",
      "Calculated 770 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=247, num_edges=770,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 433 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cqc_contacts.tsv']\n",
      "Calculated 481 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=186, num_edges=481,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 37%|███▋      | 157/422 [00:15<00:31,  8.37it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 512 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cx8_contacts.tsv']\n",
      "Calculated 925 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=319, num_edges=925,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 512 total nodes\n",
      "Contact file found: ['ppisp_contacts/3cx8_contacts.tsv']\n",
      "Calculated 543 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=193, num_edges=543,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 38%|███▊      | 159/422 [00:16<00:30,  8.60it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 305 total nodes\n",
      "Contact file found: ['ppisp_contacts/3czu_contacts.tsv']\n",
      "Calculated 364 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=175, num_edges=364,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 305 total nodes\n",
      "Contact file found: ['ppisp_contacts/3czu_contacts.tsv']\n",
      "Calculated 274 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=130, num_edges=274,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 38%|███▊      | 161/422 [00:16<00:28,  9.03it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 360 total nodes\n",
      "Contact file found: ['ppisp_contacts/3d48_contacts.tsv']\n",
      "Calculated 500 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=165, num_edges=500,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 360 total nodes\n",
      "Contact file found: ['ppisp_contacts/3d48_contacts.tsv']\n",
      "Calculated 406 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=195, num_edges=406,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 370 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 39%|███▉      | 164/422 [00:16<00:24, 10.33it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/3d4u_contacts.tsv']\n",
      "Calculated 149 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=74, num_edges=149,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 167 total nodes\n",
      "Contact file found: ['ppisp_contacts/3d7v_contacts.tsv']\n",
      "Calculated 449 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=144, num_edges=449,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 125 total nodes\n",
      "Contact file found: ['ppisp_contacts/3dgp_contacts.tsv']\n",
      "Calculated 159 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=62, num_edges=159,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 39%|███▉      | 166/422 [00:16<00:23, 10.95it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 125 total nodes\n",
      "Contact file found: ['ppisp_contacts/3dgp_contacts.tsv']\n",
      "Calculated 141 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=63, num_edges=141,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 311 total nodes\n",
      "Contact file found: ['ppisp_contacts/3di3_contacts.tsv']\n",
      "Calculated 284 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=118, num_edges=284,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 311 total nodes\n",
      "Contact file found: ['ppisp_contacts/3di3_contacts.tsv']\n",
      "Calculated 387 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 40%|███▉      | 168/422 [00:16<00:23, 10.92it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=193, num_edges=387,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 332 total nodes\n",
      "Contact file found: ['ppisp_contacts/3dlq_contacts.tsv']\n",
      "Calculated 387 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=131, num_edges=387,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 332 total nodes\n",
      "Contact file found: ['ppisp_contacts/3dlq_contacts.tsv']\n",
      "Calculated 433 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=201, num_edges=433,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 40%|████      | 170/422 [00:17<00:23, 10.73it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 321 total nodes\n",
      "Contact file found: ['ppisp_contacts/3e1z_contacts.tsv']\n",
      "Calculated 596 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=212, num_edges=596,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 297 total nodes\n",
      "Contact file found: ['ppisp_contacts/3e5a_contacts.tsv']\n",
      "Calculated 731 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=264, num_edges=726,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 41%|████      | 172/422 [00:17<00:24, 10.03it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 644 total nodes\n",
      "Contact file found: ['ppisp_contacts/3f1s_contacts.tsv']\n",
      "Calculated 1019 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=385, num_edges=1019,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 644 total nodes\n",
      "Contact file found: ['ppisp_contacts/3f1s_contacts.tsv']\n",
      "Calculated 574 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 41%|████      | 174/422 [00:17<00:25,  9.79it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=259, num_edges=574,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 241 total nodes\n",
      "Contact file found: ['ppisp_contacts/3f6q_contacts.tsv']\n",
      "Calculated 522 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=169, num_edges=522,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 241 total nodes\n",
      "Contact file found: ['ppisp_contacts/3f6q_contacts.tsv']\n",
      "Calculated 157 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=72, num_edges=157,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 42%|████▏     | 176/422 [00:17<00:24,  9.92it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 429 total nodes\n",
      "Contact file found: ['ppisp_contacts/3fii_contacts.tsv']\n",
      "Calculated 1135 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=403, num_edges=1135,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 372 total nodes\n",
      "Contact file found: ['ppisp_contacts/3fju_contacts.tsv']\n",
      "Calculated 956 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 42%|████▏     | 178/422 [00:18<00:27,  8.94it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=307, num_edges=956,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 372 total nodes\n",
      "Contact file found: ['ppisp_contacts/3fju_contacts.tsv']\n",
      "Calculated 151 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=65, num_edges=151,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 653 total nodes\n",
      "Contact file found: ['ppisp_contacts/3fmo_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 43%|████▎     | 180/422 [00:18<00:29,  8.15it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 938 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=421, num_edges=938,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 653 total nodes\n",
      "Contact file found: ['ppisp_contacts/3fmo_contacts.tsv']\n",
      "Calculated 605 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=232, num_edges=605,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 43%|████▎     | 181/422 [00:18<00:47,  5.08it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 988 total nodes\n",
      "Contact file found: ['ppisp_contacts/3fqd_contacts.tsv']\n",
      "Calculated 1897 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=667, num_edges=1784,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 43%|████▎     | 182/422 [00:18<00:52,  4.53it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 988 total nodes\n",
      "Contact file found: ['ppisp_contacts/3fqd_contacts.tsv']\n",
      "Calculated 903 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=321, num_edges=830,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 639 total nodes\n",
      "Contact file found: ['ppisp_contacts/3gni_contacts.tsv']\n",
      "Calculated 1047 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 44%|████▎     | 184/422 [00:19<00:41,  5.67it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=335, num_edges=1047,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 639 total nodes\n",
      "Contact file found: ['ppisp_contacts/3gni_contacts.tsv']\n",
      "Calculated 759 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=304, num_edges=759,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 455 total nodes\n",
      "Contact file found: ['ppisp_contacts/3h4s_contacts.tsv']\n",
      "Calculated 928 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 44%|████▍     | 186/422 [00:19<00:33,  7.07it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=359, num_edges=928,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 455 total nodes\n",
      "Contact file found: ['ppisp_contacts/3h4s_contacts.tsv']\n",
      "Calculated 243 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=96, num_edges=243,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 368 total nodes\n",
      "Contact file found: ['ppisp_contacts/2wd5_contacts.tsv']\n",
      "Calculated 428 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 45%|████▍     | 188/422 [00:19<00:29,  7.81it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=177, num_edges=428,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 368 total nodes\n",
      "Contact file found: ['ppisp_contacts/2wd5_contacts.tsv']\n",
      "Calculated 442 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=191, num_edges=442,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 45%|████▍     | 189/422 [00:19<00:35,  6.48it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 837 total nodes\n",
      "Contact file found: ['ppisp_contacts/2wus_contacts.tsv']\n",
      "Calculated 844 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=335, num_edges=844,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 45%|████▌     | 190/422 [00:20<00:39,  5.85it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 837 total nodes\n",
      "Contact file found: ['ppisp_contacts/2wus_contacts.tsv']\n",
      "Calculated 251 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=87, num_edges=251,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 4098 total nodes\n",
      "Contact file found: ['ppisp_contacts/2xqr_contacts.tsv']\n",
      "Calculated 1380 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 45%|████▌     | 191/422 [00:21<01:51,  2.08it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=537, num_edges=1380,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 4098 total nodes\n",
      "Contact file found: ['ppisp_contacts/2xqr_contacts.tsv']\n",
      "Calculated 449 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 45%|████▌     | 192/422 [00:22<02:33,  1.50it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=146, num_edges=449,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1053 total nodes\n",
      "Contact file found: ['ppisp_contacts/2y9w_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 46%|████▌     | 193/422 [00:22<02:06,  1.82it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 1198 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=391, num_edges=1198,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 46%|████▌     | 194/422 [00:22<01:46,  2.13it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1053 total nodes\n",
      "Contact file found: ['ppisp_contacts/2y9w_contacts.tsv']\n",
      "Calculated 287 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=136, num_edges=287,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1912 total nodes\n",
      "Contact file found: ['ppisp_contacts/2yaj_contacts.tsv']\n",
      "Calculated 5908 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 46%|████▌     | 195/422 [00:23<02:11,  1.73it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=869, num_edges=5908,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1912 total nodes\n",
      "Contact file found: ['ppisp_contacts/2yaj_contacts.tsv']\n",
      "Calculated 368 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=86, num_edges=368,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 47%|████▋     | 198/422 [00:24<01:19,  2.82it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 561 total nodes\n",
      "Contact file found: ['ppisp_contacts/2yc2_contacts.tsv']\n",
      "Calculated 275 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=132, num_edges=275,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 561 total nodes\n",
      "Contact file found: ['ppisp_contacts/2yc2_contacts.tsv']\n",
      "Calculated 359 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=148, num_edges=359,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 47%|████▋     | 199/422 [00:24<01:06,  3.38it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 751 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ycl_contacts.tsv']\n",
      "Calculated 1206 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=442, num_edges=1206,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  198\n",
      "442\n",
      "443\n",
      "Detected 751 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ycl_contacts.tsv']\n",
      "Calculated 894 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 48%|████▊     | 202/422 [00:25<00:45,  4.87it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=309, num_edges=894,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 333 total nodes\n",
      "Contact file found: ['ppisp_contacts/3anw_contacts.tsv']\n",
      "Calculated 436 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=171, num_edges=436,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 333 total nodes\n",
      "Contact file found: ['ppisp_contacts/3anw_contacts.tsv']\n",
      "Calculated 425 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=162, num_edges=425,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 48%|████▊     | 203/422 [00:25<00:43,  5.08it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 916 total nodes\n",
      "Contact file found: ['ppisp_contacts/3aqb_contacts.tsv']\n",
      "Calculated 423 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=135, num_edges=423,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 916 total nodes\n",
      "Contact file found: ['ppisp_contacts/3aqb_contacts.tsv']\n",
      "Calculated 1010 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 49%|████▊     | 205/422 [00:25<00:38,  5.60it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=321, num_edges=1010,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 457 total nodes\n",
      "Contact file found: ['ppisp_contacts/3axj_contacts.tsv']\n",
      "Calculated 694 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=222, num_edges=676,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 49%|████▉     | 206/422 [00:25<00:37,  5.83it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 457 total nodes\n",
      "Contact file found: ['ppisp_contacts/3axj_contacts.tsv']\n",
      "Calculated 735 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=235, num_edges=694,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 317 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ayh_contacts.tsv']\n",
      "Calculated 325 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=134, num_edges=325,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 317 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ayh_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 49%|████▉     | 208/422 [00:25<00:31,  6.74it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 416 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=183, num_edges=416,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 836 total nodes\n",
      "Contact file found: ['ppisp_contacts/3b08_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 50%|████▉     | 209/422 [00:26<00:36,  5.77it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 330 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=151, num_edges=330,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 836 total nodes\n",
      "Contact file found: ['ppisp_contacts/3b08_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 50%|█████     | 211/422 [00:26<00:34,  6.12it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 121 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=58, num_edges=121,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 242 total nodes\n",
      "Contact file found: ['ppisp_contacts/3m7f_contacts.tsv']\n",
      "Calculated 266 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=107, num_edges=266,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 51%|█████     | 214/422 [00:26<00:25,  8.08it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 242 total nodes\n",
      "Contact file found: ['ppisp_contacts/3m7f_contacts.tsv']\n",
      "Calculated 273 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=135, num_edges=273,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 112 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mcb_contacts.tsv']\n",
      "Calculated 93 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=54, num_edges=93,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 112 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mcb_contacts.tsv']\n",
      "Calculated 104 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=58, num_edges=104,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 51%|█████     | 215/422 [00:27<00:33,  6.14it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 911 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mdb_contacts.tsv']\n",
      "Calculated 178 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=98, num_edges=178,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 911 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mdb_contacts.tsv']\n",
      "Calculated 946 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 51%|█████▏    | 217/422 [00:27<00:31,  6.43it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=365, num_edges=946,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 418 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mj7_contacts.tsv']\n",
      "Calculated 498 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=229, num_edges=498,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 52%|█████▏    | 218/422 [00:27<00:30,  6.66it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 418 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mj7_contacts.tsv']\n",
      "Calculated 335 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=189, num_edges=335,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1621 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 52%|█████▏    | 219/422 [00:27<00:38,  5.28it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/3mmy_contacts.tsv']\n",
      "Calculated 845 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=354, num_edges=845,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 52%|█████▏    | 220/422 [00:28<00:43,  4.64it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1621 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mmy_contacts.tsv']\n",
      "Calculated 104 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=51, num_edges=104,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 441 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mp7_contacts.tsv']\n",
      "Calculated 1019 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 53%|█████▎    | 222/422 [00:28<00:31,  6.30it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=387, num_edges=1019,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 441 total nodes\n",
      "Contact file found: ['ppisp_contacts/3mp7_contacts.tsv']\n",
      "Calculated 121 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=54, num_edges=121,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 387 total nodes\n",
      "Contact file found: ['ppisp_contacts/3nyb_contacts.tsv']\n",
      "Calculated 852 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 53%|█████▎    | 224/422 [00:28<00:28,  6.97it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=323, num_edges=852,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 387 total nodes\n",
      "Contact file found: ['ppisp_contacts/3nyb_contacts.tsv']\n",
      "Calculated 95 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=64, num_edges=95,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 53%|█████▎    | 225/422 [00:29<00:52,  3.73it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1548 total nodes\n",
      "Contact file found: ['ppisp_contacts/3o3m_contacts.tsv']\n",
      "Calculated 2451 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=399, num_edges=2451,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1548 total nodes\n",
      "Contact file found: ['ppisp_contacts/3o3m_contacts.tsv']\n",
      "Calculated 2249 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 54%|█████▍    | 227/422 [00:29<01:04,  3.03it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=373, num_edges=2249,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 818 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ocd_contacts.tsv']\n",
      "Calculated 634 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=229, num_edges=634,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 54%|█████▍    | 228/422 [00:30<00:53,  3.60it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 818 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ocd_contacts.tsv']\n",
      "Calculated 451 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=180, num_edges=451,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 343 total nodes\n",
      "Contact file found: ['ppisp_contacts/3og6_contacts.tsv']\n",
      "Calculated 420 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 55%|█████▍    | 230/422 [00:30<00:38,  5.04it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=143, num_edges=420,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 343 total nodes\n",
      "Contact file found: ['ppisp_contacts/3og6_contacts.tsv']\n",
      "Calculated 416 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=200, num_edges=416,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 224 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ona_contacts.tsv']\n",
      "Calculated 331 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=158, num_edges=331,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 224 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ona_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 55%|█████▍    | 232/422 [00:30<00:31,  5.99it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 144 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=66, num_edges=144,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 2180 total nodes\n",
      "Contact file found: ['ppisp_contacts/3our_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 55%|█████▌    | 233/422 [00:30<00:43,  4.36it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 1150 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=394, num_edges=1150,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 55%|█████▌    | 234/422 [00:31<00:50,  3.71it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 2180 total nodes\n",
      "Contact file found: ['ppisp_contacts/3our_contacts.tsv']\n",
      "Calculated 346 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=150, num_edges=346,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 56%|█████▌    | 236/422 [00:31<00:34,  5.45it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 414 total nodes\n",
      "Contact file found: ['ppisp_contacts/3p8b_contacts.tsv']\n",
      "Calculated 130 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=60, num_edges=130,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 414 total nodes\n",
      "Contact file found: ['ppisp_contacts/3p8b_contacts.tsv']\n",
      "Calculated 325 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=147, num_edges=325,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 226 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ph0_contacts.tsv']\n",
      "Calculated 159 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 56%|█████▋    | 238/422 [00:31<00:27,  6.57it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=60, num_edges=159,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 226 total nodes\n",
      "Contact file found: ['ppisp_contacts/3ph0_contacts.tsv']\n",
      "Calculated 148 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=53, num_edges=148,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 326 total nodes\n",
      "Contact file found: ['ppisp_contacts/3pv6_contacts.tsv']\n",
      "Calculated 463 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=214, num_edges=463,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 57%|█████▋    | 240/422 [00:31<00:24,  7.48it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 326 total nodes\n",
      "Contact file found: ['ppisp_contacts/3pv6_contacts.tsv']\n",
      "Calculated 256 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=112, num_edges=256,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 286 total nodes\n",
      "Contact file found: ['ppisp_contacts/3q87_contacts.tsv']\n",
      "Calculated 293 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=122, num_edges=293,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 286 total nodes\n",
      "Contact file found: ['ppisp_contacts/3q87_contacts.tsv']\n",
      "Calculated 469 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 57%|█████▋    | 242/422 [00:31<00:21,  8.35it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=164, num_edges=453,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 588 total nodes\n",
      "Contact file found: ['ppisp_contacts/3q9n_contacts.tsv']\n",
      "Calculated 356 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=138, num_edges=356,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 58%|█████▊    | 244/422 [00:32<00:23,  7.45it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 588 total nodes\n",
      "Contact file found: ['ppisp_contacts/3q9n_contacts.tsv']\n",
      "Calculated 455 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=157, num_edges=455,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 343 total nodes\n",
      "Contact file found: ['ppisp_contacts/3r07_contacts.tsv']\n",
      "Calculated 693 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=255, num_edges=693,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 58%|█████▊    | 246/422 [00:32<00:21,  8.18it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 343 total nodes\n",
      "Contact file found: ['ppisp_contacts/3r07_contacts.tsv']\n",
      "Calculated 203 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=88, num_edges=203,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 59%|█████▊    | 247/422 [00:32<00:28,  6.25it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 925 total nodes\n",
      "Contact file found: ['ppisp_contacts/3s97_contacts.tsv']\n",
      "Calculated 648 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=266, num_edges=648,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 59%|█████▉    | 248/422 [00:33<00:37,  4.68it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 925 total nodes\n",
      "Contact file found: ['ppisp_contacts/3s97_contacts.tsv']\n",
      "Calculated 447 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=197, num_edges=447,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 259 total nodes\n",
      "Contact file found: ['ppisp_contacts/3shg_contacts.tsv']\n",
      "Calculated 592 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=198, num_edges=592,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 59%|█████▉    | 250/422 [00:33<00:30,  5.71it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 259 total nodes\n",
      "Contact file found: ['ppisp_contacts/3shg_contacts.tsv']\n",
      "Calculated 165 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=61, num_edges=165,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 2571 total nodes\n",
      "Contact file found: ['ppisp_contacts/3tgx_contacts.tsv']\n",
      "Calculated 432 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 59%|█████▉    | 251/422 [00:33<00:54,  3.15it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=208, num_edges=432,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 2571 total nodes\n",
      "Contact file found: ['ppisp_contacts/3tgx_contacts.tsv']\n",
      "Calculated 297 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 60%|█████▉    | 253/422 [00:34<00:59,  2.85it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=115, num_edges=297,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 645 total nodes\n",
      "Contact file found: ['ppisp_contacts/3tu3_contacts.tsv']\n",
      "Calculated 270 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=119, num_edges=270,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 60%|██████    | 254/422 [00:34<00:51,  3.29it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 645 total nodes\n",
      "Contact file found: ['ppisp_contacts/3tu3_contacts.tsv']\n",
      "Calculated 1510 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=526, num_edges=1510,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 60%|██████    | 255/422 [00:35<00:50,  3.29it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 774 total nodes\n",
      "Contact file found: ['ppisp_contacts/3uvj_contacts.tsv']\n",
      "Calculated 512 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=191, num_edges=512,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 61%|██████    | 256/422 [00:35<00:45,  3.61it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 774 total nodes\n",
      "Contact file found: ['ppisp_contacts/3uvj_contacts.tsv']\n",
      "Calculated 532 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=196, num_edges=532,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 393 total nodes\n",
      "Contact file found: ['ppisp_contacts/3viq_contacts.tsv']\n",
      "Calculated 286 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 61%|██████    | 258/422 [00:35<00:33,  4.88it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=122, num_edges=286,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 393 total nodes\n",
      "Contact file found: ['ppisp_contacts/3viq_contacts.tsv']\n",
      "Calculated 225 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=85, num_edges=225,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 61%|██████▏   | 259/422 [00:35<00:33,  4.86it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1172 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vpj_contacts.tsv']\n",
      "Calculated 377 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=146, num_edges=377,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 62%|██████▏   | 260/422 [00:36<00:33,  4.85it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1172 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vpj_contacts.tsv']\n",
      "Calculated 318 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=148, num_edges=318,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 572 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vrd_contacts.tsv']\n",
      "Calculated 488 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 62%|██████▏   | 262/422 [00:36<00:27,  5.88it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=174, num_edges=488,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 572 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vrd_contacts.tsv']\n",
      "Calculated 1155 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=398, num_edges=1141,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 63%|██████▎   | 264/422 [00:36<00:24,  6.44it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 406 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vu9_contacts.tsv']\n",
      "Calculated 564 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=215, num_edges=564,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 406 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vu9_contacts.tsv']\n",
      "Calculated 538 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=191, num_edges=538,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 63%|██████▎   | 266/422 [00:36<00:20,  7.45it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 163 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vz9_contacts.tsv']\n",
      "Calculated 266 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=103, num_edges=266,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 163 total nodes\n",
      "Contact file found: ['ppisp_contacts/3vz9_contacts.tsv']\n",
      "Calculated 118 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=60, num_edges=118,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 63%|██████▎   | 267/422 [00:37<00:30,  5.14it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 2008 total nodes\n",
      "Contact file found: ['ppisp_contacts/3w0l_contacts.tsv']\n",
      "Calculated 1239 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=426, num_edges=1239,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 64%|██████▎   | 268/422 [00:37<00:36,  4.20it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 2008 total nodes\n",
      "Contact file found: ['ppisp_contacts/3w0l_contacts.tsv']\n",
      "Calculated 1742 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=598, num_edges=1742,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 64%|██████▎   | 269/422 [00:37<00:33,  4.55it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 926 total nodes\n",
      "Contact file found: ['ppisp_contacts/3w2w_contacts.tsv']\n",
      "Calculated 1843 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=618, num_edges=1843,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 926 total nodes\n",
      "Contact file found: ['ppisp_contacts/3w2w_contacts.tsv']\n",
      "Calculated 604 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 64%|██████▍   | 270/422 [00:37<00:31,  4.88it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=308, num_edges=604,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1122 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zeu_contacts.tsv']\n",
      "Calculated 657 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 64%|██████▍   | 271/422 [00:38<00:30,  4.89it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=224, num_edges=563,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  270\n",
      "224\n",
      "230\n",
      "Detected 1122 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zeu_contacts.tsv']\n",
      "Calculated 972 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 64%|██████▍   | 272/422 [00:38<00:30,  4.89it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=337, num_edges=972,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 65%|██████▍   | 273/422 [00:38<00:42,  3.52it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1564 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zhe_contacts.tsv']\n",
      "Calculated 1169 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=399, num_edges=1169,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 65%|██████▍   | 274/422 [00:39<00:46,  3.19it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1564 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zhe_contacts.tsv']\n",
      "Calculated 1197 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=390, num_edges=1197,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 489 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zkq_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 65%|██████▌   | 276/422 [00:39<00:30,  4.73it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 940 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=376, num_edges=940,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 489 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zkq_contacts.tsv']\n",
      "Calculated 259 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=113, num_edges=259,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 66%|██████▌   | 277/422 [00:39<00:35,  4.04it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1330 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zr4_contacts.tsv']\n",
      "Calculated 653 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=242, num_edges=653,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 66%|██████▌   | 278/422 [00:40<00:39,  3.66it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1330 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zr4_contacts.tsv']\n",
      "Calculated 564 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=200, num_edges=554,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  277\n",
      "200\n",
      "201\n",
      "Detected 698 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zyi_contacts.tsv']\n",
      "Calculated 973 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 66%|██████▋   | 280/422 [00:40<00:28,  4.90it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=395, num_edges=973,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 698 total nodes\n",
      "Contact file found: ['ppisp_contacts/3zyi_contacts.tsv']\n",
      "Calculated 690 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=303, num_edges=690,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 228 total nodes\n",
      "Contact file found: ['ppisp_contacts/4a5u_contacts.tsv']\n",
      "Calculated 373 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 67%|██████▋   | 282/422 [00:40<00:24,  5.83it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=148, num_edges=373,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 228 total nodes\n",
      "Contact file found: ['ppisp_contacts/4a5u_contacts.tsv']\n",
      "Calculated 238 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=80, num_edges=238,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 446 total nodes\n",
      "Contact file found: ['ppisp_contacts/4apx_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 67%|██████▋   | 283/422 [00:40<00:23,  5.97it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 449 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=208, num_edges=449,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 446 total nodes\n",
      "Contact file found: ['ppisp_contacts/4apx_contacts.tsv']\n",
      "Calculated 555 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 68%|██████▊   | 286/422 [00:41<00:19,  7.06it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=238, num_edges=555,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 315 total nodes\n",
      "Contact file found: ['ppisp_contacts/4awx_contacts.tsv']\n",
      "Calculated 677 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=252, num_edges=677,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 315 total nodes\n",
      "Contact file found: ['ppisp_contacts/4awx_contacts.tsv']\n",
      "Calculated 154 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=63, num_edges=154,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 2749 total nodes\n",
      "Contact file found: ['ppisp_contacts/4bh6_contacts.tsv']\n",
      "Calculated 788 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 68%|██████▊   | 287/422 [00:41<00:44,  3.02it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=305, num_edges=788,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 2749 total nodes\n",
      "Contact file found: ['ppisp_contacts/4bh6_contacts.tsv']\n",
      "Calculated 83 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 68%|██████▊   | 289/422 [00:42<00:44,  2.99it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=51, num_edges=80,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 257 total nodes\n",
      "Contact file found: ['ppisp_contacts/4bi8_contacts.tsv']\n",
      "Calculated 269 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=94, num_edges=269,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 257 total nodes\n",
      "Contact file found: ['ppisp_contacts/4bi8_contacts.tsv']\n",
      "Calculated 431 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 69%|██████▉   | 291/422 [00:42<00:28,  4.61it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=163, num_edges=431,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 191 total nodes\n",
      "Contact file found: ['ppisp_contacts/4bjj_contacts.tsv']\n",
      "Calculated 470 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=106, num_edges=470,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 191 total nodes\n",
      "Contact file found: ['ppisp_contacts/4bjj_contacts.tsv']\n",
      "Calculated 286 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 69%|██████▉   | 292/422 [00:42<00:23,  5.46it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=85, num_edges=286,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1485 total nodes\n",
      "Contact file found: ['ppisp_contacts/4cdg_contacts.tsv']\n",
      "Calculated 1727 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 69%|██████▉   | 293/422 [00:43<00:26,  4.89it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=625, num_edges=1727,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1485 total nodes\n",
      "Contact file found: ['ppisp_contacts/4cdg_contacts.tsv']\n",
      "Calculated 247 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 70%|██████▉   | 295/422 [00:43<00:24,  5.26it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=122, num_edges=247,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 407 total nodes\n",
      "Contact file found: ['ppisp_contacts/4dfc_contacts.tsv']\n",
      "Calculated 175 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=85, num_edges=175,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 407 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 70%|███████   | 296/422 [00:43<00:21,  5.81it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/4dfc_contacts.tsv']\n",
      "Calculated 268 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=121, num_edges=268,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 474 total nodes\n",
      "Contact file found: ['ppisp_contacts/4e4w_contacts.tsv']\n",
      "Calculated 721 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=261, num_edges=721,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 71%|███████   | 298/422 [00:43<00:19,  6.23it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 474 total nodes\n",
      "Contact file found: ['ppisp_contacts/4e4w_contacts.tsv']\n",
      "Calculated 511 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=213, num_edges=511,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1250 total nodes\n",
      "Contact file found: ['ppisp_contacts/4e6n_contacts.tsv']\n",
      "Calculated 1179 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 71%|███████   | 299/422 [00:44<00:21,  5.59it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=407, num_edges=1179,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1250 total nodes\n",
      "Contact file found: ['ppisp_contacts/4e6n_contacts.tsv']\n",
      "Calculated 557 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 71%|███████   | 300/422 [00:44<00:23,  5.25it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=218, num_edges=557,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 71%|███████▏  | 301/422 [00:44<00:28,  4.23it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 512 total nodes\n",
      "Contact file found: ['ppisp_contacts/4emj_contacts.tsv']\n",
      "Calculated 2189 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=406, num_edges=2189,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 72%|███████▏  | 302/422 [00:44<00:29,  4.13it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 512 total nodes\n",
      "Contact file found: ['ppisp_contacts/4emj_contacts.tsv']\n",
      "Calculated 465 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=106, num_edges=465,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 592 total nodes\n",
      "Contact file found: ['ppisp_contacts/4eqa_contacts.tsv']\n",
      "Calculated 386 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 72%|███████▏  | 304/422 [00:45<00:24,  4.73it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=146, num_edges=386,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 592 total nodes\n",
      "Contact file found: ['ppisp_contacts/4eqa_contacts.tsv']\n",
      "Calculated 338 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=150, num_edges=338,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 72%|███████▏  | 305/422 [00:45<00:24,  4.84it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 666 total nodes\n",
      "Contact file found: ['ppisp_contacts/4etp_contacts.tsv']\n",
      "Calculated 1032 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=379, num_edges=1032,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 666 total nodes\n",
      "Contact file found: ['ppisp_contacts/4etp_contacts.tsv']\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 73%|███████▎  | 307/422 [00:45<00:20,  5.73it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Calculated 768 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=287, num_edges=768,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 288 total nodes\n",
      "Contact file found: ['ppisp_contacts/4euk_contacts.tsv']\n",
      "Calculated 355 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=136, num_edges=355,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 73%|███████▎  | 308/422 [00:45<00:17,  6.35it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 288 total nodes\n",
      "Contact file found: ['ppisp_contacts/4euk_contacts.tsv']\n",
      "Calculated 471 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=152, num_edges=471,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 601 total nodes\n",
      "Contact file found: ['ppisp_contacts/4f6u_contacts.tsv']\n",
      "Calculated 921 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 73%|███████▎  | 310/422 [00:46<00:19,  5.80it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=334, num_edges=921,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 601 total nodes\n",
      "Contact file found: ['ppisp_contacts/4f6u_contacts.tsv']\n",
      "Calculated 827 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=267, num_edges=827,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 74%|███████▎  | 311/422 [00:46<00:18,  5.98it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 713 total nodes\n",
      "Contact file found: ['ppisp_contacts/4fou_contacts.tsv']\n",
      "Calculated 742 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=262, num_edges=742,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 713 total nodes\n",
      "Contact file found: ['ppisp_contacts/4fou_contacts.tsv']\n",
      "Calculated 195 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 74%|███████▍  | 313/422 [00:46<00:17,  6.26it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=95, num_edges=195,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 522 total nodes\n",
      "Contact file found: ['ppisp_contacts/4fq0_contacts.tsv']\n",
      "Calculated 470 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=182, num_edges=470,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 74%|███████▍  | 314/422 [00:46<00:17,  6.27it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 522 total nodes\n",
      "Contact file found: ['ppisp_contacts/4fq0_contacts.tsv']\n",
      "Calculated 215 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=80, num_edges=215,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 199 total nodes\n",
      "Contact file found: ['ppisp_contacts/4g6t_contacts.tsv']\n",
      "Calculated 310 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=128, num_edges=310,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 199 total nodes\n",
      "Contact file found: ['ppisp_contacts/4g6t_contacts.tsv']\n",
      "Calculated 155 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 75%|███████▌  | 318/422 [00:47<00:12,  8.48it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=71, num_edges=155,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 194 total nodes\n",
      "Contact file found: ['ppisp_contacts/4g7x_contacts.tsv']\n",
      "Calculated 192 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=92, num_edges=192,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 194 total nodes\n",
      "Contact file found: ['ppisp_contacts/4g7x_contacts.tsv']\n",
      "Calculated 261 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=102, num_edges=261,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 76%|███████▌  | 319/422 [00:47<00:14,  6.96it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 370 total nodes\n",
      "Contact file found: ['ppisp_contacts/4ged_contacts.tsv']\n",
      "Calculated 1591 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=268, num_edges=1591,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 370 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 76%|███████▌  | 321/422 [00:47<00:14,  6.95it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/4ged_contacts.tsv']\n",
      "Calculated 506 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=102, num_edges=506,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 237 total nodes\n",
      "Contact file found: ['ppisp_contacts/4gn4_contacts.tsv']\n",
      "Calculated 357 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=129, num_edges=357,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 76%|███████▋  | 322/422 [00:47<00:13,  7.54it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 237 total nodes\n",
      "Contact file found: ['ppisp_contacts/4gn4_contacts.tsv']\n",
      "Calculated 245 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=108, num_edges=245,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 77%|███████▋  | 323/422 [00:48<00:20,  4.94it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1011 total nodes\n",
      "Contact file found: ['ppisp_contacts/4h3k_contacts.tsv']\n",
      "Calculated 991 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=317, num_edges=991,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 77%|███████▋  | 325/422 [00:48<00:18,  5.35it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1011 total nodes\n",
      "Contact file found: ['ppisp_contacts/4h3k_contacts.tsv']\n",
      "Calculated 549 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=189, num_edges=549,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 251 total nodes\n",
      "Contact file found: ['ppisp_contacts/4hff_contacts.tsv']\n",
      "Calculated 412 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=152, num_edges=390,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 77%|███████▋  | 326/422 [00:48<00:15,  6.18it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 251 total nodes\n",
      "Contact file found: ['ppisp_contacts/4hff_contacts.tsv']\n",
      "Calculated 285 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=99, num_edges=279,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1024 total nodes\n",
      "Contact file found: ['ppisp_contacts/4hlu_contacts.tsv']\n",
      "Calculated 691 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 78%|███████▊  | 328/422 [00:49<00:16,  5.80it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=265, num_edges=691,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1024 total nodes\n",
      "Contact file found: ['ppisp_contacts/4hlu_contacts.tsv']\n",
      "Calculated 614 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=245, num_edges=614,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 78%|███████▊  | 330/422 [00:49<00:13,  6.74it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 625 total nodes\n",
      "Contact file found: ['ppisp_contacts/4hop_contacts.tsv']\n",
      "Calculated 191 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=87, num_edges=191,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 625 total nodes\n",
      "Contact file found: ['ppisp_contacts/4hop_contacts.tsv']\n",
      "Calculated 250 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=120, num_edges=250,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 78%|███████▊  | 331/422 [00:49<00:13,  6.75it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 442 total nodes\n",
      "Contact file found: ['ppisp_contacts/4iu2_contacts.tsv']\n",
      "Calculated 489 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=205, num_edges=464,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 442 total nodes\n",
      "Contact file found: ['ppisp_contacts/4iu2_contacts.tsv']\n",
      "Calculated 595 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 79%|███████▉  | 334/422 [00:49<00:11,  7.62it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=237, num_edges=586,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 321 total nodes\n",
      "Contact file found: ['ppisp_contacts/4je3_contacts.tsv']\n",
      "Calculated 600 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=244, num_edges=600,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 321 total nodes\n",
      "Contact file found: ['ppisp_contacts/4je3_contacts.tsv']\n",
      "Calculated 154 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=77, num_edges=154,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 79%|███████▉  | 335/422 [00:49<00:12,  7.11it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 518 total nodes\n",
      "Contact file found: ['ppisp_contacts/4joi_contacts.tsv']\n",
      "Calculated 344 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=141, num_edges=344,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 518 total nodes\n",
      "Contact file found: ['ppisp_contacts/4joi_contacts.tsv']\n",
      "Calculated 263 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 80%|███████▉  | 337/422 [00:50<00:12,  6.65it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=118, num_edges=263,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 534 total nodes\n",
      "Contact file found: ['ppisp_contacts/4kbm_contacts.tsv']\n",
      "Calculated 1045 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=386, num_edges=1045,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 80%|████████  | 339/422 [00:50<00:12,  6.86it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 534 total nodes\n",
      "Contact file found: ['ppisp_contacts/4kbm_contacts.tsv']\n",
      "Calculated 382 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=148, num_edges=382,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 265 total nodes\n",
      "Contact file found: ['ppisp_contacts/4kt3_contacts.tsv']\n",
      "Calculated 864 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=138, num_edges=826,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 81%|████████  | 340/422 [00:50<00:11,  7.12it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 265 total nodes\n",
      "Contact file found: ['ppisp_contacts/4kt3_contacts.tsv']\n",
      "Calculated 660 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=127, num_edges=646,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 830 total nodes\n",
      "Contact file found: ['ppisp_contacts/4kt6_contacts.tsv']\n",
      "Calculated 712 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 81%|████████  | 342/422 [00:51<00:12,  6.60it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=254, num_edges=712,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 830 total nodes\n",
      "Contact file found: ['ppisp_contacts/4kt6_contacts.tsv']\n",
      "Calculated 487 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=161, num_edges=487,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 81%|████████▏ | 343/422 [00:51<00:12,  6.38it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 548 total nodes\n",
      "Contact file found: ['ppisp_contacts/4m69_contacts.tsv']\n",
      "Calculated 752 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=284, num_edges=744,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 548 total nodes\n",
      "Contact file found: ['ppisp_contacts/4m69_contacts.tsv']\n",
      "Calculated 690 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 82%|████████▏ | 345/422 [00:51<00:12,  6.14it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=264, num_edges=690,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 927 total nodes\n",
      "Contact file found: ['ppisp_contacts/4m70_contacts.tsv']\n",
      "Calculated 256 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=91, num_edges=256,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 82%|████████▏ | 346/422 [00:51<00:12,  6.06it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 927 total nodes\n",
      "Contact file found: ['ppisp_contacts/4m70_contacts.tsv']\n",
      "Calculated 356 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=112, num_edges=356,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 249 total nodes\n",
      "Contact file found: ['ppisp_contacts/1fc2_contacts.tsv']\n",
      "Calculated 452 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=206, num_edges=452,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  346\n",
      "206\n",
      "207\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 82%|████████▏ | 348/422 [00:51<00:10,  7.17it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 188 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ktz_contacts.tsv']\n",
      "Calculated 234 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=106, num_edges=234,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 618 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ak4_contacts.tsv']\n",
      "Calculated 947 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 83%|████████▎ | 350/422 [00:52<00:11,  6.18it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=165, num_edges=947,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 618 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ak4_contacts.tsv']\n",
      "Calculated 815 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=145, num_edges=815,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 83%|████████▎ | 351/422 [00:52<00:14,  4.99it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1732 total nodes\n",
      "Contact file found: ['ppisp_contacts/1b6c_contacts.tsv']\n",
      "Calculated 252 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=107, num_edges=252,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 83%|████████▎ | 352/422 [00:52<00:16,  4.37it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1732 total nodes\n",
      "Contact file found: ['ppisp_contacts/1b6c_contacts.tsv']\n",
      "Calculated 883 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=326, num_edges=883,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 84%|████████▍ | 354/422 [00:53<00:11,  5.74it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 580 total nodes\n",
      "Contact file found: ['ppisp_contacts/1dfj_contacts.tsv']\n",
      "Calculated 251 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=124, num_edges=251,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 580 total nodes\n",
      "Contact file found: ['ppisp_contacts/1dfj_contacts.tsv']\n",
      "Calculated 1236 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=456, num_edges=1236,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 84%|████████▍ | 356/422 [00:53<00:09,  6.63it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 604 total nodes\n",
      "Contact file found: ['ppisp_contacts/1e4k_contacts.tsv']\n",
      "Calculated 882 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=432, num_edges=882,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 604 total nodes\n",
      "Contact file found: ['ppisp_contacts/1e4k_contacts.tsv']\n",
      "Calculated 358 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=172, num_edges=358,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 85%|████████▍ | 357/422 [00:53<00:10,  6.00it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1132 total nodes\n",
      "Contact file found: ['ppisp_contacts/1e6e_contacts.tsv']\n",
      "Calculated 1269 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=457, num_edges=1269,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 1132 total nodes\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 85%|████████▍ | 358/422 [00:53<00:11,  5.71it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Contact file found: ['ppisp_contacts/1e6e_contacts.tsv']\n",
      "Calculated 255 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=113, num_edges=255,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 592 total nodes\n",
      "Contact file found: ['ppisp_contacts/1eer_contacts.tsv']\n",
      "Calculated 461 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 85%|████████▌ | 360/422 [00:54<00:09,  6.63it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=166, num_edges=461,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 592 total nodes\n",
      "Contact file found: ['ppisp_contacts/1eer_contacts.tsv']\n",
      "Calculated 928 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=426, num_edges=928,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 322 total nodes\n",
      "Contact file found: ['ppisp_contacts/1efn_contacts.tsv']\n",
      "Calculated 118 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 86%|████████▌ | 362/422 [00:54<00:07,  7.54it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=57, num_edges=118,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 322 total nodes\n",
      "Contact file found: ['ppisp_contacts/1efn_contacts.tsv']\n",
      "Calculated 286 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=104, num_edges=286,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 704 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ewy_contacts.tsv']\n",
      "Calculated 753 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 86%|████████▋ | 364/422 [00:54<00:07,  7.27it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=303, num_edges=753,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 704 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ewy_contacts.tsv']\n",
      "Calculated 214 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=98, num_edges=214,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 463 total nodes\n",
      "Contact file found: ['ppisp_contacts/1f34_contacts.tsv']\n",
      "Calculated 747 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 87%|████████▋ | 366/422 [00:54<00:06,  8.15it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=325, num_edges=746,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 463 total nodes\n",
      "Contact file found: ['ppisp_contacts/1f34_contacts.tsv']\n",
      "Calculated 306 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=138, num_edges=306,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 249 total nodes\n",
      "Contact file found: ['ppisp_contacts/1fc2_contacts.tsv']\n",
      "Calculated 97 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=43, num_edges=97,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "label length does not match  366\n",
      "43\n",
      "44\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 87%|████████▋ | 368/422 [00:54<00:05,  9.15it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 182 total nodes\n",
      "Contact file found: ['ppisp_contacts/1gcq_contacts.tsv']\n",
      "Calculated 117 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=57, num_edges=117,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 182 total nodes\n",
      "Contact file found: ['ppisp_contacts/1gcq_contacts.tsv']\n",
      "Calculated 148 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=69, num_edges=148,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 570 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ghq_contacts.tsv']\n",
      "Calculated 957 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 88%|████████▊ | 371/422 [00:55<00:05,  8.89it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=307, num_edges=957,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 570 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ghq_contacts.tsv']\n",
      "Calculated 255 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=129, num_edges=255,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 650 total nodes\n",
      "Contact file found: ['ppisp_contacts/1gla_contacts.tsv']\n",
      "Calculated 352 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 88%|████████▊ | 373/422 [00:55<00:06,  8.13it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=161, num_edges=352,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 650 total nodes\n",
      "Contact file found: ['ppisp_contacts/1gla_contacts.tsv']\n",
      "Calculated 1396 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=489, num_edges=1396,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 89%|████████▊ | 374/422 [00:55<00:08,  5.81it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1620 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ib1_contacts.tsv']\n",
      "Calculated 1543 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=454, num_edges=1543,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 89%|████████▉ | 375/422 [00:56<00:09,  4.89it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1620 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ib1_contacts.tsv']\n",
      "Calculated 461 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=178, num_edges=459,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 89%|████████▉ | 376/422 [00:56<00:08,  5.30it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 731 total nodes\n",
      "Contact file found: ['ppisp_contacts/1jmo_contacts.tsv']\n",
      "Calculated 1087 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=425, num_edges=1079,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 731 total nodes\n",
      "Contact file found: ['ppisp_contacts/1jmo_contacts.tsv']\n",
      "Calculated 582 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 89%|████████▉ | 377/422 [00:56<00:07,  5.66it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=306, num_edges=582,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 2784 total nodes\n",
      "Contact file found: ['ppisp_contacts/1k5d_contacts.tsv']\n",
      "Calculated 868 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 90%|████████▉ | 378/422 [00:56<00:12,  3.42it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=352, num_edges=868,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 2784 total nodes\n",
      "Contact file found: ['ppisp_contacts/1k5d_contacts.tsv']\n",
      "Calculated 968 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 90%|█████████ | 380/422 [00:57<00:11,  3.60it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=344, num_edges=968,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 530 total nodes\n",
      "Contact file found: ['ppisp_contacts/1k74_contacts.tsv']\n",
      "Calculated 697 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=242, num_edges=697,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 530 total nodes\n",
      "Contact file found: ['ppisp_contacts/1k74_contacts.tsv']\n",
      "Calculated 837 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 91%|█████████ | 383/422 [00:57<00:07,  5.31it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=288, num_edges=837,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 309 total nodes\n",
      "Contact file found: ['ppisp_contacts/1kac_contacts.tsv']\n",
      "Calculated 443 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=185, num_edges=443,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 309 total nodes\n",
      "Contact file found: ['ppisp_contacts/1kac_contacts.tsv']\n",
      "Calculated 262 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=124, num_edges=262,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 91%|█████████ | 384/422 [00:57<00:06,  5.60it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 762 total nodes\n",
      "Contact file found: ['ppisp_contacts/1kkl_contacts.tsv']\n",
      "Calculated 1228 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=501, num_edges=1228,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 762 total nodes\n",
      "Contact file found: ['ppisp_contacts/1kkl_contacts.tsv']\n",
      "Calculated 210 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 91%|█████████ | 385/422 [00:58<00:06,  5.97it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=86, num_edges=210,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 188 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ktz_contacts.tsv']\n",
      "Calculated 154 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=82, num_edges=154,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 594 total nodes\n",
      "Contact file found: ['ppisp_contacts/1mah_contacts.tsv']\n",
      "Calculated 1414 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 92%|█████████▏| 388/422 [00:58<00:04,  7.10it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=533, num_edges=1414,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 594 total nodes\n",
      "Contact file found: ['ppisp_contacts/1mah_contacts.tsv']\n",
      "Calculated 109 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=61, num_edges=109,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 435 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ml0_contacts.tsv']\n",
      "Calculated 841 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 92%|█████████▏| 390/422 [00:58<00:03,  8.13it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=371, num_edges=841,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 435 total nodes\n",
      "Contact file found: ['ppisp_contacts/1ml0_contacts.tsv']\n",
      "Calculated 111 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=64, num_edges=111,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 3096 total nodes\n",
      "Contact file found: ['ppisp_contacts/1n2c_contacts.tsv']\n",
      "Calculated 6881 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 93%|█████████▎| 391/422 [00:59<00:08,  3.79it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=2000, num_edges=6881,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 3096 total nodes\n",
      "Contact file found: ['ppisp_contacts/1n2c_contacts.tsv']\n",
      "Calculated 1609 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 93%|█████████▎| 394/422 [00:59<00:07,  3.59it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=548, num_edges=1609,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 329 total nodes\n",
      "Contact file found: ['ppisp_contacts/1nw9_contacts.tsv']\n",
      "Calculated 260 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=91, num_edges=260,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 329 total nodes\n",
      "Contact file found: ['ppisp_contacts/1nw9_contacts.tsv']\n",
      "Calculated 626 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=238, num_edges=626,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 94%|█████████▍| 396/422 [01:00<00:05,  4.90it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 588 total nodes\n",
      "Contact file found: ['ppisp_contacts/1pxv_contacts.tsv']\n",
      "Calculated 444 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=183, num_edges=444,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 588 total nodes\n",
      "Contact file found: ['ppisp_contacts/1pxv_contacts.tsv']\n",
      "Calculated 250 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=111, num_edges=250,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 94%|█████████▍| 397/422 [01:00<00:04,  5.78it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 394 total nodes\n",
      "Contact file found: ['ppisp_contacts/1qa9_contacts.tsv']\n",
      "Calculated 196 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=102, num_edges=196,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 394 total nodes\n",
      "Contact file found: ['ppisp_contacts/1qa9_contacts.tsv']\n",
      "Calculated 192 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=95, num_edges=192,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 95%|█████████▍| 399/422 [01:00<00:04,  5.71it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 834 total nodes\n",
      "Contact file found: ['ppisp_contacts/1rlb_contacts.tsv']\n",
      "Calculated 1136 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=486, num_edges=1136,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 834 total nodes\n",
      "Contact file found: ['ppisp_contacts/1rlb_contacts.tsv']\n",
      "Calculated 396 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 95%|█████████▌| 402/422 [01:01<00:02,  6.87it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=174, num_edges=396,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 310 total nodes\n",
      "Contact file found: ['ppisp_contacts/1udi_contacts.tsv']\n",
      "Calculated 587 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=227, num_edges=587,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 310 total nodes\n",
      "Contact file found: ['ppisp_contacts/1udi_contacts.tsv']\n",
      "Calculated 173 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=83, num_edges=173,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 95%|█████████▌| 403/422 [01:01<00:02,  6.56it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 858 total nodes\n",
      "Contact file found: ['ppisp_contacts/1xqs_contacts.tsv']\n",
      "Calculated 834 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=264, num_edges=834,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 858 total nodes\n",
      "Contact file found: ['ppisp_contacts/1xqs_contacts.tsv']\n",
      "Calculated 423 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 96%|█████████▌| 406/422 [01:01<00:02,  7.28it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=165, num_edges=423,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 352 total nodes\n",
      "Contact file found: ['ppisp_contacts/1yvb_contacts.tsv']\n",
      "Calculated 530 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=241, num_edges=530,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 352 total nodes\n",
      "Contact file found: ['ppisp_contacts/1yvb_contacts.tsv']\n",
      "Calculated 219 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=111, num_edges=219,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 96%|█████████▋| 407/422 [01:01<00:02,  5.58it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1542 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ajf_contacts.tsv']\n",
      "Calculated 1848 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=597, num_edges=1848,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 97%|█████████▋| 408/422 [01:02<00:02,  4.84it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 1542 total nodes\n",
      "Contact file found: ['ppisp_contacts/2ajf_contacts.tsv']\n",
      "Calculated 366 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=174, num_edges=366,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 97%|█████████▋| 409/422 [01:02<00:03,  3.92it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 2072 total nodes\n",
      "Contact file found: ['ppisp_contacts/2hqs_contacts.tsv']\n",
      "Calculated 1009 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=412, num_edges=1009,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 97%|█████████▋| 410/422 [01:02<00:03,  3.48it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 2072 total nodes\n",
      "Contact file found: ['ppisp_contacts/2hqs_contacts.tsv']\n",
      "Calculated 302 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=108, num_edges=302,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 98%|█████████▊| 412/422 [01:02<00:02,  4.38it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 298 total nodes\n",
      "Contact file found: ['ppisp_contacts/2hrk_contacts.tsv']\n",
      "Calculated 513 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=177, num_edges=513,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 298 total nodes\n",
      "Contact file found: ['ppisp_contacts/2hrk_contacts.tsv']\n",
      "Calculated 337 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=121, num_edges=337,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 98%|█████████▊| 413/422 [01:03<00:01,  4.98it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 749 total nodes\n",
      "Contact file found: ['ppisp_contacts/2mta_contacts.tsv']\n",
      "Calculated 238 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=105, num_edges=238,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 749 total nodes\n",
      "Contact file found: ['ppisp_contacts/2mta_contacts.tsv']\n",
      "Calculated 1197 intramolecular interaction-based edges\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 99%|█████████▊| 416/422 [01:03<00:00,  6.40it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "DGLGraph(num_nodes=497, num_edges=1186,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 337 total nodes\n",
      "Contact file found: ['ppisp_contacts/2o8v_contacts.tsv']\n",
      "Calculated 575 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=229, num_edges=575,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 337 total nodes\n",
      "Contact file found: ['ppisp_contacts/2o8v_contacts.tsv']\n",
      "Calculated 278 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=108, num_edges=278,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 99%|█████████▉| 418/422 [01:03<00:00,  6.57it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Detected 214 total nodes\n",
      "Contact file found: ['ppisp_contacts/7cei_contacts.tsv']\n",
      "Calculated 231 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=87, num_edges=231,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Detected 214 total nodes\n",
      "Contact file found: ['ppisp_contacts/7cei_contacts.tsv']\n",
      "Calculated 318 intramolecular interaction-based edges\n",
      "DGLGraph(num_nodes=127, num_edges=318,\n",
      "         ndata_schemes={'id': Scheme(shape=(), dtype=dtype('O')), 'residue_name': Scheme(shape=(), dtype=dtype('O')), 'h': Scheme(shape=(7,), dtype=torch.float32), 'coords': Scheme(shape=(3,), dtype=torch.float32), 'ss': Scheme(shape=(9,), dtype=torch.float32), 'asa': Scheme(shape=(1,), dtype=torch.float32), 'rsa': Scheme(shape=(1,), dtype=torch.float32)}\n",
      "         edata_schemes={'rel_type': Scheme(shape=(17,), dtype=torch.float64), 'norm': Scheme(shape=(), dtype=torch.float32)})\n",
      "Failed on example 418\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\n"
     ]
    }
   ],
   "source": [
    "graph_list = []\n",
    "label_list = []\n",
    "test_indices = []\n",
    "train_indices = []\n",
    "idx_counter = 0\n",
    "for example in tqdm(range(len(labels))):\n",
    "    # Create Protein Graph\n",
    "    try:\n",
    "        # Construct graph using Graphein\n",
    "        g = pg.dgl_graph_from_pdb_code(pdb_code=df['pdb_code'][example],\n",
    "                                       chain_selection=list(df['chains'][example]),\n",
    "                                       edge_construction=['contacts']\n",
    "                                       )\n",
    "        # Create PSSM Feats and label\n",
    "        df_index = df.iloc[example]['example_index']\n",
    "        label = labels[df_index]\n",
    "        pssm = pssms[df_index]\n",
    "                \n",
    "    except:\n",
    "        print(f'Failed on example {example}')\n",
    "        break\n",
    "    \n",
    "    # Ensure node labels match number of nodes. There are a few cases (~5) where this doesn't hold. We skip these.\n",
    "    if g.number_of_nodes() != len(label):\n",
    "        print('label length does not match ', example)\n",
    "        print(g.number_of_nodes())\n",
    "        print(len(label))\n",
    "        continue\n",
    "    if g.number_of_nodes() != len(pssm):\n",
    "        print(g.number_of_nodes())\n",
    "        print(len(pssm))\n",
    "        print('pssm length does not match', example)\n",
    "        continue\n",
    "\n",
    "    # Track training and test indices\n",
    "    if df['train'][example] == 0:\n",
    "        test_indices.append(idx_counter)\n",
    "    if df['train'][example] == 1:\n",
    "        train_indices.append(idx_counter)\n",
    "    idx_counter += 1\n",
    "    \n",
    "    # Concatenate graph features and store graph and labels as 'feats'\n",
    "    g.ndata['feats'] = torch.cat((g.ndata['h'],\n",
    "                               g.ndata['ss'],\n",
    "                               g.ndata['asa'],\n",
    "                               g.ndata['rsa'],\n",
    "                               g.ndata['coords'],\n",
    "                               torch.Tensor(pssm)), dim=1)\n",
    "    graph_list.append(g)\n",
    "    \n",
    "    label = torch.Tensor(label).long()\n",
    "    label_list.append(label)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Normalise graph features"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 61,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Train graphs: 342\n",
      "Test graphs: 68\n"
     ]
    }
   ],
   "source": [
    "test_graphs = [graph_list[i] for i in test_indices]\n",
    "train_graphs = [graph_list[i] for i in train_indices]\n",
    "\n",
    "print(f\"Train graphs: {len(train_graphs)}\")\n",
    "print(f\"Test graphs: {len(test_graphs)}\")\n",
    "\n",
    "train_labels = [label_list[i] for i in train_indices]\n",
    "test_labels = [label_list[i] for i in test_indices]\n",
    "\n",
    "# Compute feature min/maxes for normalisation\n",
    "train_feats = torch.cat([graph.ndata['feats'] for graph in train_graphs], dim=0)\n",
    "max_feats = torch.max(train_feats, dim=0)[0]\n",
    "min_feats = torch.min(train_feats, dim=0)[0]\n",
    "\n",
    "max_feats[max_feats == 0] = 1\n",
    "# Normalise train and test graph features\n",
    "for g in train_graphs:\n",
    "    g.ndata['feats'] -= min_feats\n",
    "    g.ndata['feats'] /= max_feats\n",
    "    \n",
    "for g in test_graphs:\n",
    "    g.ndata['feats'] -= min_feats\n",
    "    g.ndata['feats'] /= max_feats"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Create dataloaders"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 62,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Define collate function. This batches the graphs, and concatenates the label tensors, such that each batch is a batched DGL graph and the labels a corresponding binary tensor\n",
    "def collate(samples):\n",
    "    # The input `samples` is a list of pairs\n",
    "    #  (graph, label).\n",
    "    graphs, labels = map(list, zip(*samples))\n",
    "    batched_graph = dgl.batch(graphs, node_attrs='feats')\n",
    "    batched_graph.set_n_initializer(dgl.init.zero_initializer)\n",
    "    batched_graph.set_e_initializer(dgl.init.zero_initializer)\n",
    "    return batched_graph, torch.cat(labels)\n",
    "\n",
    "train_data = list(zip(train_graphs, train_labels))\n",
    "test_data = list(zip(test_graphs, test_labels))\n",
    "\n",
    "#Create dataloaders\n",
    "train_loader = DataLoader(train_data, batch_size=32, shuffle=True,\n",
    "                         collate_fn=collate)\n",
    "\n",
    "test_loader = DataLoader(test_data, batch_size=32, shuffle=True,\n",
    "                         collate_fn=collate)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Define Model\n",
    "Adapted from: https://docs.dgl.ai/en/0.2.x/tutorials/basics/1_first.html"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "metadata": {},
   "outputs": [],
   "source": [
    "import torch.nn as nn\n",
    "import torch.nn.functional as F\n",
    "\n",
    "# Define the message & reduce function\n",
    "# NOTE: we ignore the GCN's normalization constant c_ij for this tutorial.\n",
    "def gcn_message(edges):\n",
    "    # The argument is a batch of edges.\n",
    "    # This computes a (batch of) message called 'msg' using the source node's feature 'h'.\n",
    "    return {'msg' : edges.src['h']}\n",
    "\n",
    "def gcn_reduce(nodes):\n",
    "    # The argument is a batch of nodes.\n",
    "    # This computes the new 'h' features by summing received 'msg' in each node's mailbox.\n",
    "    return {'h' : torch.sum(nodes.mailbox['msg'], dim=1)}\n",
    "\n",
    "# Define the GCNLayer module\n",
    "class GCNLayer(nn.Module):\n",
    "    def __init__(self, in_feats, out_feats):\n",
    "        super(GCNLayer, self).__init__()\n",
    "        self.linear = nn.Linear(in_feats, out_feats)\n",
    "\n",
    "    def forward(self, g, inputs):\n",
    "        # g is the graph and the inputs is the input node features\n",
    "        # first set the node features\n",
    "        g.ndata['h'] = inputs\n",
    "        # trigger message passing on all edges\n",
    "        g.send(g.edges(), gcn_message)\n",
    "        # trigger aggregation at all nodes\n",
    "        g.recv(g.nodes(), gcn_reduce)\n",
    "        # get the result node features\n",
    "        h = g.ndata.pop('h')\n",
    "        # perform linear transformation\n",
    "        return self.linear(h)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "metadata": {},
   "outputs": [],
   "source": [
    "class GCN(nn.Module):\n",
    "    def __init__(self, in_feats, hidden_size, num_classes):\n",
    "        super(GCN, self).__init__()\n",
    "        self.gcn1 = GCNLayer(in_feats, hidden_size)\n",
    "        self.gcn2 = GCNLayer(hidden_size, num_classes)\n",
    "\n",
    "    def forward(self, g, inputs):\n",
    "        h = self.gcn1(g, inputs)\n",
    "        h = torch.relu(h)\n",
    "        h = self.gcn2(g, h)\n",
    "        return h\n",
    "# The first layer transforms input features of size of 41 to a hidden size of 5.\n",
    "# The second layer transforms the hidden layer and produces output features of\n",
    "# size 2, corresponding to the two classification groups\n",
    "net = GCN(41, 16, 2)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Train the model"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch 0 | Loss: 2.4802 | F1: 0.4152 | Precision: 0.7318 | Recall: 0.3553\n",
      "Epoch 5 | Loss: 1.5993 | F1: 0.4469 | Precision: 0.7329 | Recall: 0.3806\n",
      "Epoch 10 | Loss: 0.8237 | F1: 0.4938 | Precision: 0.7324 | Recall: 0.4210\n",
      "Epoch 15 | Loss: 0.7116 | F1: 0.7292 | Precision: 0.7449 | Recall: 0.7151\n",
      "Epoch 20 | Loss: 0.7088 | F1: 0.7169 | Precision: 0.7442 | Recall: 0.6939\n",
      "Epoch 25 | Loss: 0.7058 | F1: 0.7279 | Precision: 0.7450 | Recall: 0.7126\n",
      "Epoch 30 | Loss: 0.7041 | F1: 0.7237 | Precision: 0.7449 | Recall: 0.7053\n",
      "Epoch 35 | Loss: 0.7027 | F1: 0.7275 | Precision: 0.7459 | Recall: 0.7111\n",
      "Epoch 40 | Loss: 0.7019 | F1: 0.7320 | Precision: 0.7466 | Recall: 0.7188\n",
      "Epoch 45 | Loss: 0.7005 | F1: 0.7326 | Precision: 0.7470 | Recall: 0.7197\n"
     ]
    }
   ],
   "source": [
    "optimizer = torch.optim.Adam(net.parameters(), lr=0.0001)\n",
    "train_logits = []\n",
    "\n",
    "epochs = 50\n",
    "epoch_losses = []\n",
    "\n",
    "epoch_f1_scores = [] \n",
    "epoch_precision_scores = []\n",
    "epoch_recall_scores = []\n",
    "\n",
    "loss_fn = nn.NLLLoss(weight=torch.Tensor([1, 5.84]))\n",
    "\n",
    "# Training loop\n",
    "net.train()\n",
    "for epoch in range(epochs):\n",
    "    epoch_loss = 0\n",
    "    \n",
    "    epoch_logits = []\n",
    "    labs = []\n",
    "    \n",
    "    # Iterate over batches\n",
    "    for i, (bg, labels) in enumerate(train_loader):\n",
    "        #labels = labels.to_device()\n",
    "        logits = net(bg, bg.ndata['feats'])\n",
    "        # we save the logits for visualization later\n",
    "        train_logits.append(logits.detach().numpy())\n",
    "        epoch_logits.append(logits.detach().numpy())\n",
    "        labs.append(labels.unsqueeze(1).detach().numpy())\n",
    "\n",
    "        logp = F.log_softmax(logits, 1)\n",
    "        loss = loss_fn(logp, labels)\n",
    "        optimizer.zero_grad()\n",
    "        loss.backward()\n",
    "        optimizer.step()\n",
    "        epoch_loss += loss.detach().item()\n",
    "        \n",
    "    # Calculate accuracy metrics\n",
    "    epoch_logits = np.vstack(epoch_logits)\n",
    "    labs = np.vstack(labs)\n",
    "    \n",
    "    #print(np.argmax(epoch_logits, axis=1).sum())\n",
    "    \n",
    "    f1 = f1_score(labs, np.argmax(np.vstack(epoch_logits), axis=1), average='weighted')\n",
    "    precision = precision_score(labs, np.argmax(np.vstack(epoch_logits), axis=1), average='weighted')\n",
    "    recall = recall_score(labs, np.argmax(np.vstack(epoch_logits), axis=1), average='weighted')\n",
    "    \n",
    "    \n",
    "    epoch_loss /= (i+1)\n",
    "    if epoch % 5 == 0:\n",
    "        print('Epoch %d | Loss: %.4f | F1: %.4f | Precision: %.4f | Recall: %.4f' % (epoch, epoch_loss, f1, precision, recall))\n",
    "        \n",
    "    epoch_losses.append(epoch_loss)\n",
    "    epoch_f1_scores.append(f1)\n",
    "    epoch_precision_scores.append(precision)\n",
    "    epoch_recall_scores.append(recall)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[10833]\n",
      "74072\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "5.837625773100711"
      ]
     },
     "execution_count": 66,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Here, we derive the class weights used above\n",
    "print(sum(labs))\n",
    "print(len(labs))\n",
    "\n",
    "74072-10833\n",
    "63239/10833"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 67,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.legend.Legend at 0x7fc5e6ca2e80>"
      ]
     },
     "execution_count": 67,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "from matplotlib import pyplot as plt\n",
    "%matplotlib inline\n",
    "\n",
    "plt.plot(epoch_losses, label=\"Loss\")\n",
    "plt.plot(epoch_f1_scores, label='F1')\n",
    "plt.plot(epoch_precision_scores, label=\"Precision\")\n",
    "plt.plot(epoch_recall_scores, label=\"Recall\")\n",
    "plt.legend()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "jupyter": {
     "source_hidden": true
    }
   },
   "outputs": [],
   "source": [
    "epochs = 200\n",
    "\n",
    "# Training loop\n",
    "gcn_net.train()\n",
    "epoch_losses = []\n",
    "\n",
    "epoch_f1_scores = [] \n",
    "epoch_precision_scores = []\n",
    "epoch_recall_scores = []\n",
    "\n",
    "for epoch in range(epochs):\n",
    "    epoch_loss = 0\n",
    "\n",
    "    preds = []\n",
    "    labs = []\n",
    "    # Train on batch\n",
    "    for i, (bg, labels) in enumerate(train_loader):\n",
    "        labels = labels.to(device)\n",
    "        graph_feats = bg.ndata.pop('h').to(device)\n",
    "        graph_feats, labels = graph_feats.to(device), labels.to(device)\n",
    "        y_pred = gcn_net(bg, graph_feats)\n",
    "        \n",
    "        preds.append(y_pred.detach().numpy())\n",
    "        labs.append(labels.detach().numpy())\n",
    "\n",
    "        labels = np.argmax(labels, axis=1)\n",
    "        \n",
    "        loss = loss_fn(y_pred, labels)\n",
    "        optimizer.zero_grad()\n",
    "        loss.backward()\n",
    "        optimizer.step()\n",
    "        epoch_loss += loss.detach().item()\n",
    "        \n",
    "    epoch_loss /= (i + 1)\n",
    "    \n",
    "    preds = np.vstack(preds)\n",
    "    labs = np.vstack(labs)\n",
    "    \n",
    "    # There's some sort of issue going on here with the scoring. All three values are the same\n",
    "    f1 = f1_score(np.argmax(labs, axis=1), np.argmax(preds, axis=1), average='micro')\n",
    "    precision = precision_score(np.argmax(labs, axis=1), np.argmax(preds, axis=1), average='micro')\n",
    "    recall = recall_score(np.argmax(labs, axis=1), np.argmax(preds, axis=1), average='micro')\n",
    "    \n",
    "    if epoch % 5 == 0:\n",
    "        print(f\"epoch: {epoch}, LOSS: {epoch_loss:.3f}, F1: {f1:.3f}, Precision: {precision:.3f}, Recall: {recall:.3f}\")\n",
    "        \n",
    "    epoch_losses.append(epoch_loss)\n",
    "    epoch_f1_scores.append(f1)\n",
    "    epoch_precision_scores.append(precision)\n",
    "    epoch_recall_scores.append(recall)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Evaluate the model"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 69,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Test: F1: 0.6902 | Precision: 0.6895 | Recall: 0.6909\n"
     ]
    }
   ],
   "source": [
    "test_loss =0\n",
    "test_logits = []\n",
    "preds = []\n",
    "labs = []\n",
    "\n",
    "net.eval()\n",
    "for i, (bg, labels) in enumerate(test_loader):\n",
    "    #labels = labels.to(device)\n",
    "    logits = net(bg, bg.ndata['feats'])\n",
    "    \n",
    "    test_logits.append(logits.detach().numpy())\n",
    "    labs.append(labels.unsqueeze(1).detach().numpy())\n",
    "\n",
    "    #logp = F.log_softmax(logits, 1)\n",
    "    \n",
    "test_logits = np.vstack(test_logits)\n",
    "labs = np.vstack(labs)\n",
    "\n",
    "f1 = f1_score(labs, np.argmax(np.vstack(test_logits), axis=1), average='weighted')\n",
    "precision = precision_score(labs, np.argmax(np.vstack(test_logits), axis=1), average='weighted')\n",
    "recall = recall_score(labs, np.argmax(np.vstack(test_logits), axis=1), average='weighted')\n",
    "\n",
    "print('Test: F1: %.4f | Precision: %.4f | Recall: %.4f' % (f1, precision, recall))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "jupyter": {
     "source_hidden": true
    }
   },
   "outputs": [],
   "source": [
    "# Evaluate\n",
    "gcn_net.eval()\n",
    "test_loss = 0\n",
    "\n",
    "preds = []\n",
    "labs = []\n",
    "for i, (bg, labels) in enumerate(test_loader):\n",
    "    labels = labels.to(device)\n",
    "    graph_feats = bg.ndata.pop('h').to(device)\n",
    "    graph_feats, labels = graph_feats.to(device), labels.to(device)\n",
    "    y_pred = gcn_net(bg, graph_feats)\n",
    "\n",
    "    preds.append(y_pred.detach().numpy())\n",
    "    labs.append(labels.detach().numpy())\n",
    "\n",
    "labs = np.vstack(labs)\n",
    "preds = np.vstack(preds)\n",
    "\n",
    "f1 = f1_score(np.argmax(labs, axis=1), np.argmax(preds, axis=1), average='micro')\n",
    "precision = precision_score(np.argmax(labs, axis=1), np.argmax(preds, axis=1), average='micro')\n",
    "recall = recall_score(np.argmax(labs, axis=1), np.argmax(preds, axis=1), average='micro')\n",
    "\n",
    "print(f\"TEST F1: {f1:.3f}, Precision: {precision:.3f}, Recall: {recall:.3f}\")"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.7.0"
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 "nbformat": 4,
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